Molecular dynamics simulations of liquid tetrahydrofuran have been performed with different force fields to illustrate that there is no unique way to model a given system of molecules. Parameters for the force fields have been taken from existing force fields and have been used as starting guesses for a simplex optimization. In spite of the very different final parameter values, all optimized force fields reproduce properly the physical properties for which they have been optimized, but not necessarily other ones
The continued development and utility of molecular dynamics simulations requires improvements in bot...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
The focus of this review is on development of force fields for simulations of technologically import...
Molecular dynamics simulations of liquid tetrahydrofuran have been performed with different force fi...
This book discusses the fundamentals of molecular simulation, starting with the basics of statistica...
Computer simulations of chemical systems, especially systems of condensed matter, are highly importa...
Molecular dynamics simulations have revolutionized chemistry by allowing cheap and fast in silico an...
The objective of this review is to serve as an introductory guide for the non-expert to the exciting...
Nowadays, the computer simulation methods are powerful tools to understand and to predict the macro...
Computer-aided drug design utilizes force fields to simulate chemical structures. Force fields are s...
Many molecular simulation methods use force fields to help model and simulate molecules and their be...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
ACLInternational audienceWe have determined the interfacial properties of tetrahydrofuran (THF) from...
A systematic, formal approach to optimization of force field parameters for molecular simulations is...
A central goal of molecular simulations is to predict physical or chemical properties such that cost...
The continued development and utility of molecular dynamics simulations requires improvements in bot...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
The focus of this review is on development of force fields for simulations of technologically import...
Molecular dynamics simulations of liquid tetrahydrofuran have been performed with different force fi...
This book discusses the fundamentals of molecular simulation, starting with the basics of statistica...
Computer simulations of chemical systems, especially systems of condensed matter, are highly importa...
Molecular dynamics simulations have revolutionized chemistry by allowing cheap and fast in silico an...
The objective of this review is to serve as an introductory guide for the non-expert to the exciting...
Nowadays, the computer simulation methods are powerful tools to understand and to predict the macro...
Computer-aided drug design utilizes force fields to simulate chemical structures. Force fields are s...
Many molecular simulation methods use force fields to help model and simulate molecules and their be...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
ACLInternational audienceWe have determined the interfacial properties of tetrahydrofuran (THF) from...
A systematic, formal approach to optimization of force field parameters for molecular simulations is...
A central goal of molecular simulations is to predict physical or chemical properties such that cost...
The continued development and utility of molecular dynamics simulations requires improvements in bot...
The development of accurate molecular mechanics force fields is a significant challenge that must be...
The focus of this review is on development of force fields for simulations of technologically import...