Smoking Showdown: Vape Pens vs. Joints. The dim glow of an e- cigarette activating has become the butt of quite a few jokes about the concept of “cool.” While they’re not hip, the tech behind them is, especially when paired with cannabis. ![]() Tabtight professional, free when you need it, VPN service. It’s cake versus ice cream for Splatoon 2's first Splatfest and we’re streaming all the fun live on our Twitch channel. Come and join the mayhem! Ahead of this week’s Gamescom, Microsoft is holding a news event at 3:00PM EDT today where the company will reveal new information about the Xbox One X (like pre. The dim glow of an e-cigarette activating has become the butt of quite a few jokes about the concept of “cool.” While they’re not hip, the tech behind them is. But not everyone wants to smoke their marijuana out of what looks like a Bluetooth- enabled straw.Sometimes a joint works just fine, especially among friends. So which one’s best? Competition. Vaping, like smoking a cannabis cigarette, provides you with a pretty easy way to consume the plant. One is powered via USB port, the other with a lighter. They’ll both get you high. ![]() Vapes. Ah, vaping. The future of enjoying cannabis. Vaping, either with cannabis oil in cartridges or ground up cannabis flower inside a heating chamber, heats the cannabis without burning it, vaporizing the active ingredient and getting you high. If you’ve ever been inside a weed store, whether that’s medical or recreational, you know that…Read more Joints. Rolling a joint is the tried and true way to get high. Grind up your herb, get some rolling papers, and light up. Sure, it’s smoking, but it’s definitely healthier for you than actual cigarettes. Maestro 3D Dental Studio *Dongle Emulator (crack)* July 2016 - RequestCrackS Team released software Maestro 3D Dental Studio 4 (you get full install version dongle. The latest PC gaming hardware news, plus expert, trustworthy and unbiased buying guides. When traveling, the best camera can often be the one you happen to have with you, but there are also situations where you’ll want something more than an iPhone to. Vapes: The Dorky Future of Enjoying Cannabis. While vaping does look dorky, its advantage over smoking a classic joint is convenience is worth the nerd points. Besides, cannabis is probably the coolest thing you can vape, so you automatically win that round. You can carry a vaporizer practically anywhere, as long as you’re following the law wherever you are. They range in size from pen- sized vaporizers with twist- off cannabis cartridges to handheld units the size of a point- and- shoot camera. Don’t get it twisted. You’re not exactly engaging in a healthy activity by partaking in some vaporizing. But it’s still healthier than smoking a cigarette. With fewer toxins and no combustion involved, it generates fewer carcinogens, and doesn’t produce any smoke, only vapor. Joints: Cannabis for People Who Drive Stick. Joints are the classic cannabis consumption method of choice. Get your rolling paper, filter, and ground cannabis, and light it up. Smoking one with friends is always a blast, and doesn’t look like you’re all getting your DNA analyzed. Also, it’s a battery- free experience, so you don’t have to worry about where you put your charging cable. So you’re about to hop on a plane, but you want to bring your legally acquired medical marijuana…Read more Of course, assembling a joint from scratch is a pain when compared to pulling out a pen and taking a quick puff whenever you want. In addition, all your saliva residue might hold the rolled result together, but it’s not exactly germ- free. A joint is also more noticeable than a pen, and while you might get away with using a vape pen inside an establishment, smoking indoors is usually a no- no. Vaping’s For Dorks, But It’s The Future of Cannabis Consumption. Vape fans, rejoice! While you will look like a geek for years to come, vaping is simply the most convenient way to enjoy a bit of cannabis. You don’t need to start a fire, you can take a puff basically anywhere, and there’s no smoke. Plus, it’s healthier! Sure, joints are cool if you’re hanging with friends, but hey, who’s gonna turn you down, anyway?
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Greenplum DBA - Understanding the Greenplum database architecture Greenplum DBA - Steps to. Note: Your browser does not support JavaScript or it is turned off. Press the button to proceed. Using Automatic Workload Repository for Database Tuning: Tips for Expert DBAs Kurt Engeleiter Product Manager. Auditing Database Activity. About Auditing. Auditing is the monitoring and recording of selected user database actions. You can use standard auditing to audit SQL statements, privileges, schemas, objects, and network and multitier activity. Hello Aidan, I am happy to have stumbled on your page. Please would be kind enough to assist with an assessment, I am qualified to become an Oracle EBS functional. Oracle Database (commonly referred to as Oracle RDBMS or simply as Oracle) is an object-relational database management system produced and marketed by Oracle Corporation. CompTIA A+ Course - CompTIA A+ 900 training from Koenig Solutions provide facility to pass certification exam CompTIA A+ Essential (220-901) and CompTIa A+ Practicals. This Oracle Business Intelligence Suite Enterprise Edition course is designed for practicing Oracle professionals who have basic experience with Oracle.In standard auditing, you use initialization parameters and the AUDIT and NOAUDIT SQL statements to audit SQL statements, privileges, and schema objects, as well as network and multitier activities. There are also activities that Oracle Database always audits, regardless of whether or not auditing is enabled. These activities are administrative privilege connections, database startups, and database shutdowns. See Oracle Database Security Guide for more information. Another type of auditing is fine- grained auditing. Fine- grained auditing enables you to audit at the most granular level, data access, and actions based on content, using Boolean measurement, such as value > 1. You can use fine- grained auditing to audit activities based on access to or changes in a column. You can create security policies to trigger auditing when someone accesses or alters specified elements in an Oracle database, including the contents within a specified object. You can create policies that define specific conditions that must take place for the audit to occur. For example, you can audit a particular table column to find out when and who tried to access it during a specified period of time. Furthermore, you can create alerts that are triggered when the policy is violated, and write this data to a separate audit file. Oracle Database Security Guide explains how to perform fine- grained auditing. Why Is Auditing Used? You typically use auditing to perform the following activities: Enable future accountability for current actions. These include actions taken in a particular schema, table, or row, or affecting specific content. Deter users (or others, such as intruders) from inappropriate actions based on that accountability. Investigate suspicious activity. For example, if a user is deleting data from tables, then a security administrator might decide to audit all connections to the database and all successful and unsuccessful deletions of rows from all tables in the database. Notify an auditor of actions by an unauthorized user. For example, an unauthorized user could change or delete data, or a user has more privileges than expected, which can lead to reassessing user authorizations. Monitor and gather data about specific database activities. For example, the database administrator can gather statistics about which tables are being updated, how many logical I/O operations are performed, or how many concurrent users connect at peak times. Detect problems with an authorization or access control implementation. For example, you can create audit policies that you expect will never generate an audit record because the data is protected in other ways. However, if these policies do generate audit records, then you will know the other security controls are not properly implemented. Address auditing requirements for compliance. Regulations such as the following have common auditing- related requirements: Sarbanes- Oxley Act. Health Insurance Portability and Accountability Act (HIPAA)International Convergence of Capital Measurement and Capital Standards: a Revised Framework (Basel II)Japan Privacy Law. European Union Directive on Privacy and Electronic Communications. Where Are Standard Audited Activities Recorded? Oracle Database records audit activities in audit records. Audit records provide information about the operation that was audited, the user performing the operation, and the date and time of the operation. Audit records can be stored in either a data dictionary table, called the database audit trail, or in operating system files, called an operating system audit trail. Oracle Database also provides a set of data dictionary views that you can use to track suspicious activities. See Oracle Database Security Guide for more information about these views. When you use standard auditing, Oracle Database writes the audit records to either to DBA_AUDIT_TRAIL (the SYS. AUD$ Table), the operating system audit trail, or to the DBA_COMMON_AUDIT_TRAIL view, which combines standard and fine- grained audit log records.In addition, the actions performed by administrators are recorded in the syslog audit trail. Auditing General Activities Using Standard Auditing. This section explains how to use standard auditing to audit activities performed on SQL statements, privileges, schema objects, and network or multitier activities. This section contains: About Standard Auditing. In standard auditing, you enable auditing of SQL statements, privileges, schema objects, and network or multitier activities. You can direct the audit for a specific schema table if you want. To perform this type of audit, you use Database Control. Standard audit records can be written either to DBA_AUDIT_TRAIL (the SYS. AUD$ table), the operating system audit trail, or to the DBA_COMMON_AUDIT_TRAIL view, which combines standard and fine- grained audit log records. Enabling or Disabling the Standard Audit Trail. Before you perform the standard auditing procedures described in this section, you must enable standard auditing. When you enable standard auditing, you can create the audit trail in the database audit trail or write the audit activities to an operating system file. If you write to an operating system file, you can create the audit record in text or XML format. To enable or disable the standard audit trail: Start Database Control. Log in as SYS and connect with the SYSDBA privilege. User Name: SYSPassword: Enter your password. Connect As: SYSDBAClick Server to display the Server subpage. In the Database Configuration section, click Initialization Parameters. The Initialization Parameters page appears. Click SPFile to display the SPFile subpage. If the SPFile tab does not display in your installation, then you did not install Oracle Database using a server parameters file. Go to the next step. In the Name field, enter audit_trail to find the AUDIT_TRAIL parameter, and then click Go. You can enter the first few characters of the parameter, for example, AUDIT_. Alternatively, you can scroll down the list of parameters to find the AUDIT_TRAIL parameter. In the Value field, select one of the following values: DB: Enables database auditing and directs all audit records to the database audit trail (SYS. AUD$), except for records that are always written to the operating system audit trail. This value is the default if you created the database using Database Configuration Assistant. Otherwise, the default is NONE.))OS: Enables database auditing and directs all audit records to an operating system file. If you are using a highly secure database configuration, Oracle recommends that you use this setting because it reduces the likelihood of a Denial of Service (Do. S) attack. This setting also makes it easier to secure the audit trail. If the auditor is distinct from the database administrator, you must use the operating system setting. Any auditing information stored in the database is viewable and modifiable by the database administrator. To specify the location of the operating system audit record file, set the AUDIT_FILE_DEST initialization parameter. The default directory is $ORACLE_HOME/rdbms/audit. NONE: Disables standard auditing. This value is the default if you created the database using a method other than Database Configuration Assistant. Otherwise, the default is DB.)DB, EXTENDED: Performs all actions of the AUDIT_TRAIL=DB setting and also populates the SQL bind and SQL text CLOB- type columns of the SYS. AUD$ table, when available. These two columns are populated only when this parameter is specified.)XML: Writes to the operating system audit record file in XML format. Prints all elements of the Audit. Record node except Sql_Text and Sql_Bind to the operating system XML audit file. EXTENDED: Specifies XML, EXTENDED, which performs all actions of XML and also populates the SQL bind and SQL text CLOB- type columns of the SYS. AUD$ table, wherever possible. 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Burleson Consulting is an altruistic company and we believe in sharing our Oracle extensive knowledge through publishing Oracle books and Oracle articles, video. The first application optimization level accessible to the ever-busy performance analyst is the distributed memory one, normally expressed in terms of the Message. Flash memory is an electronic (solid-state) non-volatile computer storage medium that can be electrically erased and reprogrammed. Toshiba developed flash memory from. Flash memory is an electronic (solid- state) non- volatilecomputer storage medium that can be electrically erased and reprogrammed. Toshiba developed flash memory from EEPROM (electrically erasable programmable read- only memory) in the early 1. The two main types of flash memory are named after the NAND and NORlogic gates. The individual flash memory cells exhibit internal characteristics similar to those of the corresponding gates. Where EPROMs had to be completely erased before being rewritten, NAND- type flash memory may be written and read in blocks (or pages) which are generally much smaller than the entire device. NOR- type flash allows a single machine word (byte) to be written – to an erased location – or read independently. The NAND type operates primarily in memory cards, USB flash drives, solid- state drives (those produced in 2. NAND or NOR flash memory is also often used to store configuration data in numerous digital products, a task previously made possible by EEPROM or battery- powered static RAM. One key disadvantage of flash memory is that it can only endure a relatively small number of write cycles in a specific block.[1]Example applications of both types of flash memory include personal computers, PDAs, digital audio players, digital cameras, mobile phones, synthesizers, video games, scientific instrumentation, industrial robotics, and medical electronics. In addition to being non- volatile, flash memory offers fast read access times, although not as fast as static RAM or ROM.[2] Its mechanical shock resistance helps explain its popularity over hard disks in portable devices, as does its high durability, ability to withstand high pressure, temperature and immersion in water, etc.[3]Although flash memory is technically a type of EEPROM, the term "EEPROM" is generally used to refer specifically to non- flash EEPROM which is erasable in small blocks, typically bytes.[citation needed] Because erase cycles are slow, the large block sizes used in flash memory erasing give it a significant speed advantage over non- flash EEPROM when writing large amounts of data. As of 2. 01. 3[update],[needs update?] flash memory costs much less than byte- programmable EEPROM and had become the dominant memory type wherever a system required a significant amount of non- volatile solid- state storage. History[edit]Flash memory (both NOR and NAND types) was invented by Fujio Masuoka while working for Toshiba circa 1. According to Toshiba, the name "flash" was suggested by Masuoka's colleague, Shōji Ariizumi, because the erasure process of the memory contents reminded him of the flash of a camera.[6] Masuoka and colleagues presented the invention at the IEEE 1. International Electron Devices Meeting (IEDM) held in San Francisco.[7]Intel Corporation saw the massive potential of the invention and introduced the first commercial NOR type flash chip in 1. BibMe Free Bibliography & Citation Maker - MLA, APA, Chicago, Harvard. Clusterfuck Nation Now appearing Mondays and Fridays Support this blog by visiting Jim’s Patreon Page! Let’s take a breather from more consequential money matters. Personal site of author-editor Pat McNees, personal historian and medical historian, bringing a light touch to heavy subjects, helping people and organizations tell. A solid-state drive (SSD) is a solid-state storage device that uses integrated circuit assemblies as memory to store data persistently. SSD technology primarily uses. If you’re flying anywhere for the Labor Day holiday, now’s the time to book. Prices are only going to go up. NOR- based flash has long erase and write times, but provides full address and data buses, allowing random access to any memory location. This makes it a suitable replacement for older read- only memory (ROM) chips, which are used to store program code that rarely needs to be updated, such as a computer's BIOS or the firmware of set- top boxes. Its endurance may be from as little as 1. NOR- based flash was the basis of early flash- based removable media; Compact. Flash was originally based on it, though later cards moved to less expensive NAND flash. NAND flash has reduced erase and write times, and requires less chip area per cell, thus allowing greater storage density and lower cost per bit than NOR flash; it also has up to 1. NOR flash. However, the I/O interface of NAND flash does not provide a random- access external address bus. Rather, data must be read on a block- wise basis, with typical block sizes of hundreds to thousands of bits. This makes NAND flash unsuitable as a drop- in replacement for program ROM, since most microprocessors and microcontrollers require byte- level random access. In this regard, NAND flash is similar to other secondary data storage devices, such as hard disks and optical media, and is thus highly suitable for use in mass- storage devices, such as memory cards. The first NAND- based removable media format was Smart. Media in 1. 99. 5, and many others have followed, including: A new generation of memory card formats, including RS- MMC, mini. SD and micro. SD, feature extremely small form factors. For example, the micro. SD card has an area of just over 1. As of August 2. 01. SD cards with capacity up to 4. GB are available.[1. Principles of operation[edit]Flash memory stores information in an array of memory cells made from floating- gate transistors. In single- level cell (SLC) devices, each cell stores only one bit of information. In multi- level cell (MLC) devices, including triple- level cell (TLC) devices, can store more than one bit per cell. The floating gate may be conductive (typically polysilicon in most kinds of flash memory) or non- conductive (as in SONOS flash memory).[1. Floating- gate transistor[edit]In flash memory, each memory cell resembles a standard MOSFET, except that the transistor has two gates instead of one. On top is the control gate (CG), as in other MOS transistors, but below this there is a floating gate (FG) insulated all around by an oxide layer. The FG is interposed between the CG and the MOSFET channel. Because the FG is electrically isolated by its insulating layer, electrons placed on it are trapped until they are removed by another application of electric field (e. Applied voltage or UV as in EPROM). Counter- intuitively, placing electrons on the FG sets the transistor to the logical "0" state. Once the FG is charged, the electrons in it screen (partially cancel) the electric field from the CG, thus, increasing the threshold voltage (VT1) of the cell. This means that now a higher voltage(VT2) must be applied to the CG to make the channel conductive. In order to read a value from the transistor, an intermediate voltage between the threshold voltages (VT1 & VT2) is applied to the CG. If the channel conducts at this intermediate voltage, the FG must be uncharged (if it was charged, we would not get conduction because the intermediate voltage is less than VT2), and hence, a logical "1" is stored in the gate. If the channel does not conduct at the intermediate voltage, it indicates that the FG is charged, and hence, a logical "0" is stored in the gate. The presence of a logical "0" or "1" is sensed by determining whether there is current flowing through the transistor when the intermediate voltage is asserted on the CG. In a multi- level cell device, which stores more than one bit per cell, the amount of current flow is sensed (rather than simply its presence or absence), in order to determine more precisely the level of charge on the FG. Internal charge pumps[edit]Despite the need for high programming and erasing voltages, virtually all flash chips today require only a single supply voltage, and produce the high voltages using on- chip charge pumps. Over half the energy used by a 1. V NAND flash chip is lost in the charge pump itself. Since boost converters are inherently more efficient than charge pumps, researchers developing low- power SSDs have proposed returning to the dual Vcc/Vpp supply voltages used on all the early flash chips, driving the high Vpp voltage for all flash chips in a SSD with a single shared external boost converter.[1. In spacecraft and other high- radiation environments, the on- chip charge pump is the first part of the flash chip to fail, although flash memories will continue to work – in read- only mode – at much higher radiation levels.[2.NOR flash[edit].NOR flash memory wiring and structure on silicon.In NOR flash, each cell has one end connected directly to ground, and the other end connected directly to a bit line. Radiation Induced Molecular Phenomena in Nucleic Acids A Comprehensive Theoretical and Experimental Analysis. Editors: Shukla, Manoj, Leszczynski, Jerzy (Eds.). Provides a wide set of desktop and on-line software for chemists and educators: NMR, IR, UV, MS, drawing and modeling, chromatography, naming, comprehensive databases.
![]() Comparison of software for molecular mechanics modeling. This is a list of computer programs that are predominantly used for molecular mechanics calculations. Name. View 3. DModel builder. Min. MDMCREMQMImp. GPUComments. License. Website. Abalone. Yes. Yes. Yes. Yes. Yes. Yes. IYes. Yes. Biomolecular simulations, protein folding. Proprietary, gratis. Agile Molecule. ACEMD[1]No. No. Yes. Yes. No. Yes. No. No. Yes. Molecular dynamics with CHARMM, Amber forcefields; runs on NVIDIA GPUs, highly optimized with CUDAProprietary, gratis and commercial versions. Acellera Ltd. ADFYes. Yes. Yes. Yes. No. No. Yes. Yes. Yes. Modeling suite: Reax. FF, UFF, QM- MM with Amber and Tripos force fields, DFT and semi- empirical methods, conformational analysis with RDKit; partly GPU- accelerated. Proprietary, commercial, gratis trial. SCMADUN[2]No. No. Yes. Yes. No. No. Yes. Yes. Yes. Charmm, AMBER, user specified (via force field markup language, FFML), QM- MM calculations with empirical valence bond (EVB); framework based (GNUStep- Cocoa); SCAAS for spherical boundary conditions. Free open source. GNU GPLhttps: //gna. Assisted Model Building with Energy Refinement (AMBER)[3]No. Yes. Yes. Yes. No. Yes. IYes. Yes? Proprietaryambermd. Ascalaph Designer. Yes. Yes. Yes. Yes. Yes. Yes. IYes. Yes. Molecular building (DNA, proteins, hydrocarbons, nanotubes), molecular dynamics, GPU acceleration. Mixed: free open source (GNU GPL) & commercial. Ascalaph Project. Automated Topology Builder (ATB)Yes. Yes. Yes. No. No. No. No. No. No. Automated molecular topology building service for small molecules (< 9. GROMOS, GROMACS, CNS, LAMMPS formats with validation. Repository for molecular topologies and pre- equilibrated systems. Proprietarycommercial, gratis academic use. Automated Topology Builder. Avogadro. Yes. Yes. Yes. No. No. No. INo. No. Molecule building, editing (peptides, small molecules, crystals), conformational analysis, 2. D/3. D conversion; extensible interfaces to other tools. Free open source. GNU GPLAvogadro. BOSSNo. No. Yes. No. Yes. No. Yes. No. No. OPLSProprietary. Yale University. CHARMMNo. Yes. Yes. Yes. Yes. IIYes. Yes. Commercial version with multiple graphical front ends is sold by Accelrys (as CHARMm)Proprietary, commercialcharmm. CHEMKINNo. No. No. No. No. No. No. No. No. Chemical reaction kinetics. Proprietary. CHEMKINCOSMOSYes. Yes. Yes. Yes. Yes. No. INo. No. Hybrid QM- MM COSMOS- NMR force field with fast semi- empirical calculation of electrostatic and/or NMR properties; 3- D graphical molecule builder and viewer. Proprietary, commercial, free without GUICOSMOS Software. CP2. KNo. No. Yes. Yes. Yes. No. Yes. Yes. Yes. CP2. K can perform atomistic and molecular simulations of solid state, liquid and biological systems. Free open source. GNU GPLv. 2 or later. CP2. KCulgi. Yes. Yes. Yes. Yes. Yes. No. INo. No. Atomistic simulations and mesoscale methods, database integration, mapping techniques, interface to MOPAC/NWChem. Proprietary. Culgi BVDesmond. Yes. Yes. Yes. Yes. No. Yes. No. No. Yes. High performance MD; has comprehensive GUI to build, visualize, and review results and calculation setup up and launch. Proprietary, commercial or gratis. D. E. Shaw Research. Schrödinger. Discovery Studio. Yes. Yes. Yes. Yes. Yes. No. Yes. Yes. No. Comprehensive life science modeling and simulation suite of applications focused on optimizing drug discovery process: small molecule simulations, QM- MM, pharmacophore modeling, QSAR, protein- ligand docking, protein homology modeling, sequence analysis, protein- protein docking, antibody modeling, etc. Proprietary, trial available. Accelrys. DL_POLYDL_POLY is a general purpose classical molecular dynamics (MD) simulation software developed at Daresbury Laboratory by I. T. Todorov and W. Smith. Energy Calculation and Dynamics (ENCAD)No. No. No. Yes. No. No. No. No. No. Notably the first MD simulation software by Michael Levitt. Free open source[1]fold. Y / IYes. Yes. Yes. Yes. Yes. INo. No. University of Washington and The Baker Labs; structure prediction, protein folding. Proprietary, commercial or gratisfold. Fold. XIYes. Yes. No. No. No. No. No. No. Energy calculations, protein design. Proprietary, commercial or gratis. CRGGPIUTMDIIYes. Yes. No. INo. No. Yes. Performs general purpose particle dynamics simulations on a single workstation, exploiting NVIDIA CUDA GPUs. Proprietaryhttp: //gpiutmd. GROMACSNo. No. No. Yes. No. Yes. IYes[4]Yes. High performance MDFree open source. GNU GPLgromacs. org. GROMOSNo. No. Yes. Yes. Yes. Yes. No. Yes. Yes. Intended for biomolecules. Proprietary, commercial. GROMOS website. GULPNo. No. Yes. Yes. No. No. No. No. No. Molecular dynamics and lattice optimization. Proprietary, free academic usehttps: //web. HOOMD- blue. No. No. Yes. Yes. Yes. No. No. No. Yes. General- purpose molecular dynamics highly optimized for GPUs, includes various pair potentials, Brownian dynamics, dissipative particle dynamics, rigid body constraints, energy minimizing, etc. Free open sourcehttp: //glotzerlab. ICMYes. Yes. Yes. No. Yes. No. IYes. No. Powerful global optimizer in an arbitrary subset of internal variables, NOEs, docking (protein, ligand, peptide), EM, density placement. Proprietary. Molsoft. LAMMPSYes. Yes. Yes. Yes. Yes. Yes. IYes. Yes. Has potentials for soft and solid- state materials and coarse- grain systems. Free open source, GNU GPLv. Sandia. Macro. Model. Yes. Yes. Yes. Yes. Yes. No. IYes. No. OPLS- AA, MMFF, GBSA solvent model, conformational sampling, minimizing, MD. Includes the Maestro GUI which provides visualizing, molecule building, calculation setup, job launch and monitoring, project- level organizing of results, access to a suite of other modelling programs. Proprietary. Schrödinger. MAPSYes. Yes. Yes. Yes. Yes. Yes. Yes. No. Yes. Building, visualizing, and analysis tools in one user interface, with access to multiple simulation engines. Proprietary, trial available. Scienomics. Materials Studio. Yes. Yes. Yes. Yes. Yes. No. Yes. Yes. Yes. Environment that brings materials simulation technology to desktop computing, solving key problems in R& D processes. Proprietary, trial available. Accelrys. MBN Explorer[5] + MBN Studio. Yes. Yes. Yes. Yes. Yes. No. No. Yes. Yes. Standard and reactive CHARMM force fields; molecular modeler (carbon nanomaterials, biomolecules, nanocrystals); explicit library of examples. Proprietary, free trial available. MBN Research Center. Mede. AYes. Yes. Yes. Yes. Yes. No. Yes. No. No. Combines leading experimental databases and major computational programs like the Vienna Ab- initio Simulation Package (VASP), LAMMPS, GIBBS with sophisticated materials property prediction, analysis, visualizing. Proprietary, trial available. Materials Design. MCCCS Towhee. No. No. No. No. Yes. No. No. No. No. Originally designed to predict fluid phase equilibria. Free open source. GNU GPLTowhee Project. MDyna. Mix. No. No. No. Yes. No. No. No. No. No. Parallel MDFree open source. GNU GPLStockholm University. MOEYes. Yes. Yes. Yes. No. No. IYes. No. Molecular Operating Environment (MOE)Proprietary. Chemical Computing Group. MOILYes. Yes. Yes. Yes. No. Yes. No. No. Yes. Includes action- based algorithms (stochastic difference equations in time, length) and locally enhanced sampling. Free open source, public domain, source codelink. Mol. Meccano. No. Yes. No. No. No. No. No. No. No. Semi- automatic Force Field parametrizer. Proprietary. Mol. Meccano Project. Orac. No. No. Yes. Yes. No. Yes. No. Yes. No. Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level. Free open source. Orac download page. NAB[6]No. Yes. No. No. No. No. No. No. No. Generates models for unusual DNA and RNAFree open source. Case group. NAMD + VMDYes. Yes. Yes. Yes. No. Yes. No. Yes. Yes. Fast, parallel MD, CUDAProprietary, free academic use, source code. Beckman Institute. NWChem. No. No. Yes. Yes. No. No. Yes. No. No. High- performance computational chemistry software, includes quantum mechanics, molecular dynamics and combined QM- MM methods. Free open source, Educational Community License version 2. NWChem. Packmol. No. Yes. No. No. No. No. No. No. No. Builds complex initial configurations for molecular dynamics. Free open source. GNUlink. Prime. Yes. Yes. Yes. No. Yes. No. IYes. No. Homology modeling, loop and side chain optimizing, minimizing, OPLS- AA, SGB solvent model, parallalized. Proprietary. Schrödinger. Protein Local Optimization Program. No. Yes. Yes. Yes. Yes. No. No. No. No. Helix, loop, and side chain optimizing, fast energy minimizing. Proprietary. PLOP wiki. QNo. No. No. Yes. Software and resources for computational medicinal chemistry. Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, National Institutes of Health, DHHS, Frederick, MD 2. USAThe publisher's final edited version of this article is available at Future Med Chem. See other articles in PMC that cite the published article. Abstract. Computer- aided drug design plays a vital role in drug discovery and development and has become an indispensable tool in the pharmaceutical industry. Computational medicinal chemists can take advantage of all kinds of software and resources in the computer- aided drug design field for the purposes of discovering and optimizing biologically active compounds. This article reviews software and other resources related to computer- aided drug design approaches, putting particular emphasis on structure- based drug design, ligand- based drug design, chemical databases and chemoinformatics tools. Drug discovery and development is a very costly and time- consuming process in which every available discipline, including computer- aided drug design (CADD), is utilized in order to achieve the desired results. CADD provides valuable insights into experimental findings and mechanism of action, new suggestions for molecular structures to synthesize, and can help make cost- effective decisions before expensive synthesis is started. Numerous compounds that were discovered and/or optimized using CADD methods have reached the level of clinical studies or have even gained US FDA approval [1,2]. Many CADD techniques are used at various stages of a drug- discovery project, and one cannot designate a single ‘best’ computational drug- design technique in general. Hence, computational medicinal chemists should be aware of and willing to take advantage of all kinds of software and resources related to CADD during their routine work, although individually they may focus on, and subsequently become an expert in, the use of just one or a few specific techniques. Ligands (be they inhibitors, activators, agonists, antagonists or substrate analogs) can be identified using conventional hit- identifying methods such as high- throughput screening (HTS) assays or employing various CADD techniques. Because of their respective strengths and weaknesses for drug discovery, HTS and CADD techniques are often seen as complementary to each other [3]. HTS has been used in combination with, or substituted by, CADD techniques, the latter being generally faster, more economical and easier to set up than HTS. In addition, by using CADD techniques, one can attempt to optimize ligands to imbue them with high- binding affinity and good selectivity, as well as acceptable pharmacokinetic properties, the latter not usually being within the scope of HTS. Many of the techniques used in CADD are usually cheaper and faster than most of the experimental assaying methods, therefore large databases of compounds are often tested in silico before they – or, better, subsets of them – are submitted to in vitro testing. Nowadays, drug- design projects often start with hundreds of thousands or even millions of compounds, be they large corporate repositories, catalogs of commercially available screening samples or large virtual libraries. In such a scenario, one of the most valuable tools is so- called virtual screening (VS, also called in silico screening), which is the computational search for molecules with desired biological activities in large computer databases of small molecules that do not even have to physically exist [4]. Depending on the information obtainable at the beginning of the screening campaign about the target and/or existing ligands, VS can be divided into structure- based VS (SBVS) and ligand- based VS (LBVS). In the former, the 3. D structure of a target is utilized; in the latter, established ligands of a known target are taken into account. Advances in parallel hardware and algorithms have enabled even large- scale VS runs to be completed in a reasonable time period.As the number of protein structures of interest to drug discovery has significantly increased, the distinction between ‘structure- based’ and ‘ligand- based’ drug- design methods has become blurred.The judicious use of conventional ligand- based methods, such as 3.D pharmacophore searches, can greatly improve the efficiency and effectiveness of structure- based drug design (SBDD) [5]. Ligand- based search can act as the first stage in an SBVS workflow. In addition, to open more opportunities for hit identification/optimization for a target of interest, it is very common to employ many different design methods, including both SBVS and LBVS (see HIV- 1 integrase as an example [6]). Generally, molecular modeling techniques for drug design and discovery include not only VS methods, but also various other kinds of techniques summarized in Table 1. A large number of molecular modeling programs have been developed over the past three decades, implementing these techniques in both commercial and free software tools. Some of them are widely used in the pharmaceutical and biological industry as well as in academia and in government research laboratories. The extensive applications of these software tools and other resources, such as chemical databases, have made CADD a valuable asset in drug discovery and development. Computer- aided techniques used in drug design and discovery. The intention of this review is to present the readers with a broad overview of the software and resources commonly used in CADD. Given that it is an impossible task to provide all technical details of the background and applications of these software tools and resources, the reader is encouraged to go back to the referenced literature for additional information. Because of their importance in CADD, this review particularly focuses on SBDD, ligand- based drug design, chemical databases and chemoinformatics tools. Comprehensive drug- design software packages. In 1. 97. 9, a company named Tripos was established in St Louis, Missouri, USA. Tripos was the first company to deliver software for scientific computational drug discovery to the pharmaceutical industry. In the intervening three decades, numerous drug- design and simulation- software companies have come (and some gone). Most often they integrate different programs into comprehensive packages, although the individual programs of a package may require separate license keys to be purchased individually. Table 2 lists the most relevant, currently available drug- design packages and their included modules. Generally, a comprehensive drug- design package has a single, easy- to- use client interface (see Figure 1 for examples), from which the user can manipulate and build their models, manage jobs, and visualize and analyze results. The graphical interfaces of three drug- design packages. Commercial software packages for drug design. Among these drug- design packages, Discovery Studio, MOE, the Schrödinger package and SYBYL are those with the most comprehensive tool set. Each of them supplies modules/programs for almost all kinds of CADD techniques listed in Table 1. Besides this, they also provide different assistant tools, workflows and scripting languages to help the users efficiently employing these packages or automate the drug- design procedures. Other packages are more specialized, that is, they focus on a few particular CADD techniques. The commercialization of these drug- design packages and their wide adoption by pharmaceutical industry as well as academia has, on the one hand, spurred the continued development of computational medicinal chemistry, and, on the other hand, supported the growth of these software packages themselves. Chemistry on the computer has become easier than before: designing and optimizing new drug candidates can be accomplished faster and more economically by efficiently employing one or more of these versatile drug- design packages. It should be noted that some companies and organizations do not distribute their programs as packages although they have several programs related to drug design and modeling. These companies/organizations include Molecular Discovery [2. Cambridge Crystallographic Data Centre (CCDC) [2. Sim. Bio. Sys Inc. MEDIT SA [2. 04]. Programs for docking & SBVSWhen the target protein’s structure is known, molecular docking is the preferred method to investigate how a ligand interacts with the protein. There's a Digital Version of Disneyland's Fastpass System, But It Costs Money to Use It For those who don’t want to run back and forth across the parks to collect paper Fastpass tickets, Disneyland has launched a digital version of the system: Maxpass. For $1. 0 a day (or $7. Disneyland app can make Fastpass reservations on their phones and access Photo. Pass downloads. Is it worth it? Touringplans. com concludes that it’s not much different than getting regular Fastpasses, which are still available to all park guests. ![]() Rocket League is coming to the Switch, and when it lands later this year, it’ll have some Nintendo-themed cars players can choose from. ![]() If you’re reading this post, congratulations on following basic instructions and not burning out your retinas while watching today’s eclipse. 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