Osmotic pressureMD simulationAMBER bscl force fieldOPC waterFor classical molecular dynamics (MD) simulations of DNA molecules, several all-atom force fields have been developed, including the very popular amber bscl force field. Despite marked improvement from the standard amber99 force field, this ...
The parametrization protocol is consistent with that employed for the existing CHARMM protein, nucleic acid, and lipid force fields. Thus, the present force field can be applied to investigate not only carbohydrates alone but also in interaction with these other important biomolecules....
Combination of the CHARMM27 force field with united-atom lipid force fields Computer simulations offer a valuable way to study membrane systems, from simple lipid bilayers to large transmembrane protein complexes and lipid-nucleic ... N Sapay,DP Tieleman - 《Journal of Computational Chemistry》 被...
atomforcefield.ThetorsionalparametersweredeterminedbyfittingtorotationalenergyprofilesobtainedfromabinitiomolecularorbitalcalculationsattheRHF/6-31G*//RHF/6-31G*levelformorethan50organicmoleculesandions.Thequalityofthefitswashighwithaverageerrorsforconformationalenergiesoflessthan0.2kcal/mol.Theforce-fieldresultsfor...
The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases ab...
The performance of several all-atom force fields for alkanes is compared and evaluated. Configurational-bias Monte Carlo simulations in the Gibbs ensemble were carried out to calculate the vaporliquid phase equilibria for methane, ethane, n-butane, n-pentane, and n-octane. The Williams, OPLS-AA...
摘要 An all-atom force field is developed for metal organic frameworks Zn4O(RCO2)6 by fitting to quantum mechanics data. M... 关键词 Elastic moduli / Flexible model / Force fields / MOF materials / Negative th...
Development and Testing of the OPLS All-Atom Force Fields on Conformational Energetics and Properties of Organic Liquids. J. Am. Chem. Soc. 1996, 118,... C Evenhuis,TJ Marti?Nez - 《Journal of Chemical Physics》 被引量: 31发表: 2011年 Thermodynamic properties and diffusion of water + meth...
CHARMM General Force Field (CGenFF): A force field for drug-likemolecules compatible with the CHARMM all-atom additivebiological force fieldsK. Vanommeslaeghe, E. Hatcher, C. Acharya, S. Kundu, S. Zhong, J. Shim, E. Darian, O.Guvench, P. Lopes, I. Vorobyov, and A. D. MacKerell...
An all‐atom structure‐based potential for proteins: Bridging minimal models with all‐atom empirical forcefields Gosavi S, Schug A, Sanbonmatsu KY, Onuchic JN: An all-atom structure-based potential for proteins: bridging minimal models with all-atom empirical force... PC Whitford,JK Noel,S ...