Jeremy C. Smith

Research topics

• Protein Structure and Dynamics · 2 papers
• Enzyme Structure and Function · 1 paper
• Crystallography and molecular interactions · 1 paper
• Computational Drug Discovery Methods · 1 paper
• Machine Learning in Materials Science · 1 paper

Frequent co-authors

• Alexander D. MacKerell · 1 paper
• Donald Bashford · 1 paper
• M. Bellott · 1 paper
• Roland L. Dunbrack · 1 paper
• Jeffrey D. Evanseck · 1 paper
• Martin J. Field · 1 paper
• Stefan Fischer · 1 paper
• Jun Gao · 1 paper

Papers

1. All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of ProteinsThe Journal of Physical Chemistry B · 1998 · 14,683 citations

   New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (bonding) and interaction (nonbonding) terms of the force…

2. GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkitBioinformatics · 2013 · 7,748 citations

   MOTIVATION: Molecular simulation has historically been a low-throughput technique, but faster computers and increasing amounts of genomic and structural data are changing this by enabling large-scale automated simulation of, for instance, many conformers or mutants of biomolecules with or without…