… and contain most, but not all, of the parameters needed to model … validation of the additional
atom types needed to model the nitrate ester functional group in the COMPASS force field. …

… molecular simulations can be validated. In Section 2 six issues regarding the quality of a
simulation are … of applicability of the molecular model, force field or algorithm. A multifunctional …

… Molecular simulation is a valuable and complementary tool that may assist with the interpretation
of single-molecule … Here we present force-field parameters for one of the most common …

… After finishing the assessment of the most flexible part of force fields, we … modeling of ionic
liquids derivatives. Although the GAFF parameters are commonly employed in the simulations …

Parameters suitable for extending the AMBER force field for nucleic acids and proteins to
open‐shell derivatives of amino acid residues are proposed and tested. Two new atom types (…

… appropriate force field parameters for the netropsin molecule … netropsin for molecular
simulations with force fields have been … CHARMM force field parameters for the netropsin …

… in realistic simulations of relevant biomolecular systems. In this work, we begin the validation
of the new 53A6 GROMOS parameter set by examining three test cases. Simulations of the …

… with molecular dynamics simulations that reach a previously … experimental NMR data, we
examined the force fields' abilities to … We thus stress the need for validating force fields using as …

… Conformer structures for energy difference and torsional barrier calculations were built
using the Sybyl molecular modeling program. Metastable intermediates at the top of …

… But to obtain reasonably accurate results via molecular modeling, a force field potential that
… a widely accessible force field with broad coverage. As a result, molecular modeling has yet …