[PDF][PDF] AMBER 9
Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …
dynamics simulations, particularly on biomolecules. None of the individual programs carries …
[PDF][PDF] Amber 10
Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …
dynamics simulations, particularly on biomolecules. None of the individual programs carries …
[图书][B] Amber 2021
Amber is the collective name for a suite of programs that allow users to carry out molecular
dynamics simulations, particularly on biomolecules. None of the individual programs carries …
dynamics simulations, particularly on biomolecules. None of the individual programs carries …
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
TA Halgren - Journal of computational chemistry, 1996 - Wiley Online Library
This article introduces MMFF94, the initial published version of the Merck molecular force
field (MMFF). It describes the objectives set for MMFF, the form it takes, and the range of …
field (MMFF). It describes the objectives set for MMFF, the form it takes, and the range of …
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules J. Am. Chem. Soc. 1995, 117, 5179−5197
Some of the reported results in Tables 3-6 were carried out with “semifinal” force field
parameters. Thus, there are some small changes in these tables when the calculations are …
parameters. Thus, there are some small changes in these tables when the calculations are …
DREIDING: a generic force field for molecular simulations
SL Mayo, BD Olafson, WA Goddard - Journal of Physical …, 1990 - ACS Publications
A great deal of progress has been made over the last two decades in developing force fields
suitablefor predicting the structures and dynamics of molecules. Examples include the …
suitablefor predicting the structures and dynamics of molecules. Examples include the …
The development/application of a 'minimalist' organic/biochemical molecular mechanic force field using a combination of ab initio calculations and experimental data
In this chapter, we present an overview on our approach to developing a molecular
mechanical model for organic and biological molecules and our opinions on what are the …
mechanical model for organic and biological molecules and our opinions on what are the …
[图书][B] Molecular simulations: fundamentals and practice
S Alavi - 2020 - books.google.com
Provides hands-on knowledge enabling students of and researchers in chemistry, biology,
and engineering to perform molecular simulations This book introduces the fundamentals of …
and engineering to perform molecular simulations This book introduces the fundamentals of …
Comparison of protein force fields for molecular dynamics simulations
O Guvench, AD MacKerell - Molecular modeling of proteins, 2008 - Springer
In the context of molecular dynamics simulations of proteins, the term “force field” refers to
the combination of a mathematical formula and associated parameters that are used to …
the combination of a mathematical formula and associated parameters that are used to …
Comparison of multiple Amber force fields and development of improved protein backbone parameters
The ff94 force field that is commonly associated with the Amber simulation package is one of
the most widely used parameter sets for biomolecular simulation. After a decade of …
the most widely used parameter sets for biomolecular simulation. After a decade of …