User profiles for David A. Case
 | David A CaseRutgers University Verified email at biomaps.rutgers.edu Cited by 125488 |
Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models
A historical perspective on the application of molecular dynamics (MD) to biological
macromolecules is presented. Recent developments combining state-of-the-art force fields with …
macromolecules is presented. Recent developments combining state-of-the-art force fields with …
Force fields for protein simulations
Publisher Summary The chapter focuses on a general description of the force fields that are
most commonly used at present, and it gives an indication of the directions of current …
most commonly used at present, and it gives an indication of the directions of current …
An overview of the Amber biomolecular simulation package
R Salomon‐Ferrer, DA Case… - Wiley Interdisciplinary …, 2013 - Wiley Online Library
Molecular dynamics (MD) allows the study of biological and chemical systems at the atomistic
level on timescales from femtoseconds to milliseconds. It complements experiment while …
level on timescales from femtoseconds to milliseconds. It complements experiment while …
[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 …
[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 …
[BOOK][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 …
AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the …
DA Pearlman, DA Case, JW Caldwell, WS Ross… - Computer Physics …, 1995 - Elsevier
We describe the development, current features, and some directions for future development
of the AMBER package of computer programs. This package has evolved from a program …
of the AMBER package of computer programs. This package has evolved from a program …
Development and testing of a general amber force field
…, JW Caldwell, PA Kollman, DA Case - Journal of …, 2004 - Wiley Online Library
We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed
to be compatible with existing Amber force fields for proteins and nucleic acids, and has …
to be compatible with existing Amber force fields for proteins and nucleic acids, and has …
A new force field for molecular mechanical simulation of nucleic acids and proteins
SJ Weiner, PA Kollman, DA Case… - Journal of the …, 1984 - ACS Publications
We present the development of a force field for simulation of nucleic acids and proteins. Our
approach began by obtaining equilibrium bond lengths and angles from microwave, neutron …
approach began by obtaining equilibrium bond lengths and angles from microwave, neutron …
The Amber biomolecular simulation programs
We describe the development, current features, and some directions for future development
of the Amber package of computer programs. This package evolved from a program that was …
of the Amber package of computer programs. This package evolved from a program that was …