CHARMM: The biomolecular simulation program
Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades ...
Publications
6 shown<scp>CHARMM</scp>: A program for macromolecular energy, minimization, and dynamics calculations
Abstract CHARMM ( C hemistry at HAR vard M acromolecular M echanics) is a highly flexible computer program which uses empirical energy functions to model macromolecular systems....
CHARMMing: A New, Flexible Web Portal for CHARMM
A new web portal for the CHARMM macromolecular modeling package, CHARMMing (CHARMM interface and graphics, http://www.charmming.org), is presented. This tool provides a user-fri...
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional forms,...
Constant pressure molecular dynamics simulation: The Langevin piston method
A new method for performing molecular dynamics simulations under constant pressure is presented. In the method, which is based on the extended system formalism introduced by And...
An ab Initio Study on the Torsional Surface of Alkanes and Its Effect on Molecular Simulations of Alkanes and a DPPC Bilayer
Energies of 119 conformations of normal alkanes from butane to heptane were calculated at approximately the CCSD(T)/cc-pVQZ level. Energies of gauche (g) conformers relative to ...
Frequent Co-Authors
Researcher Info
- h-index
- 6
- Publications
- 6
- Citations
- 30,946
- Institution
- National Heart Lung and Blood Institute
External Links
Identifiers
- ORCID
- 0000-0002-3586-2730
Impact Metrics
h-index
6
h-index: Number of publications with at least h citations each.