The evaluation of molecular dynamics models incorporating temperature control methods is of great importance for molecular dynamics practitioners. In this paper, we study the way in which biomolecular systems achieve thermal equilibrium. In unthermostatted (constant energy) and Nosé-Hoover dynamics simulations, correct partition of energy is not observed on a typical MD simulation timescale. We...

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We present a new strategy for protein side-chain placement that uses flat-bottom potentials for rotamer scoring. The extent of the flat bottom depends on the coarseness of the rotamer library and is optimized for libraries ranging from diversities of 0.2 Å to 5.0 Å. The parameters reported here were optimized for forcefields using Lennard-Jones 12-6 van der Waals potential with DREIDING paramet...

This paper describes a number of optimizations that can be used to support the eecient execution of irregular problems on distributed memory parallel machines. These primitives (1) coordinate inter-processor data movement, (2) manage the storage of, and access to, copies of oo-processor data, (3) minimize interprocessor communication requirements and (4) support a shared name space. We present ...

This paper describes a number of optimizations that can be used to support the eecient execution of irregular problems on distributed memory parallel machines. We describe software primitives that (1) coordinate in-terprocessor data movement, (2) manage the storage of, and access to, copies of oo-processor data, (3) minimize interprocessor communication requirements and (4) support a shared nam...

Method The object of our study is to develop newer nucleoside phosphonate analogs bearing unsaturation and modifications in heterogenous bases and prediction of their antiHIV potential. Designing is done keeping the Lipinski’s Rule of Five in focus. The diphosphates of compounds have been docked into the active site of wild type HIVRT (PDB: ID 2B6A). The forcefield of the Chemistry at Harvard M...

A CHARMM molecular mechanics force field for lignin is derived. Parameterization is based on reproducing quantum mechanical data of model compounds. Partial atomic charges are derived using the RESP electrostatic potential fitting method supplemented by the examination of methoxybenzene:water interactions. Dihedral parameters are optimized by fitting to critical rotational potentials and bonded...

The Adaptive Poisson-Boltzmann Solver (APBS) is a state-of-the-art suite for performing Poisson-Boltzmann electrostatic calculations on biomolecules. The iAPBS package provides a modular programmatic interface to the APBS library of electrostatic calculation routines. The iAPBS interface library can be linked with a FORTRAN or C/C++ program thus making all of the APBS functionality available fr...