Carlos L. Simmerling

Research topics

• Protein Structure and Dynamics · 2 papers
• Enzyme Structure and Function · 1 paper
• Advanced Chemical Physics Studies · 1 paper
• Photosynthetic Processes and Mechanisms · 1 paper
• Microtubule and mitosis dynamics · 1 paper

Frequent co-authors

• James Maier · 1 paper
• Carmenza Martinez · 1 paper
• Koushik Kasavajhala · 1 paper
• Lauren Wickstrom · 1 paper
• Kevin Hauser · 1 paper
• David Andrew Case · 1 paper
• Thomas E. Cheatham · 1 paper
• Tom Darden · 1 paper

Papers

1. ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SBJournal of Chemical Theory and Computation · 2015 · 11,600 citations

   Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structure balance and dynamics from earlier force fields like ff99, but weaknesses in side chain…

2. The Amber biomolecular simulation programsJournal of Computational Chemistry · 2005 · 9,808 citations

   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 constructed in the late 1970s to do Assisted Model Building with Energy Refinement,…