Search results
Results from the WOW.Com Content Network
OPLS simulations in aqueous solution typically use the TIP4P or TIP3P water model. A distinctive feature of the OPLS parameters is that they were optimized to fit experimental properties of liquids, such as density and heat of vaporization, in addition to fitting gas-phase torsional profiles.
D-branes were discovered by Jin Dai, Robert Leigh, and Joseph Polchinski, [1] and independently by Petr HoĊava, [2] in 1989. In 1995, Polchinski identified D-branes with black p-brane solutions of supergravity, a discovery that triggered the second superstring revolution and led to both holographic and M-theory dualities.
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. [2]
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.
Force-directed graph drawing algorithms assign forces among the set of edges and the set of nodes of a graph drawing.Typically, spring-like attractive forces based on Hooke's law are used to attract pairs of endpoints of the graph's edges towards each other, while simultaneously repulsive forces like those of electrically charged particles based on Coulomb's law are used to separate all pairs ...
Part of force field of ethane for the C-C stretching bond. In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals.
Image source: The Motley Fool. Lockheed Martin (NYSE: LMT) Q4 2024 Earnings Call Jan 28, 2025, 11:00 a.m. ET. Contents: Prepared Remarks. Questions and Answers. Call Participants
Some force fields may be combined, for example CHARMM22 and CHARMM27 for the simulation of protein-DNA binding. Also, parameters for NAD+, sugars, fluorinated compounds, etc., may be downloaded. These force field version numbers refer to the CHARMM version where they first appeared, but may of course be used with subsequent versions of the ...