Carlos Simmerling

Часть публикаций из профиля, по году от новых к старым. Это не полный список последних работ автора; работы без года — в конце.

• Experimental and computational analysis of the basis for accelerated amyloid formation by a disease linked mutant of human islet amyloid polypeptide2025
• Modeling Protein–Protein and Protein–Ligand Interactions by the ClusPro Team in CASP162025
• Modeling Protein–Protein and Protein–Ligand Interactions by the ClusPro Team in CASP162025
• Recent Developments in Amber Biomolecular Simulations2025
• A Reflection on the Use of Molecular Simulation to Respond to SARS-CoV-2 Pandemic Threats2025
• ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution2019 · аннотациясвернуть

  Molecular dynamics (MD) simulations have become increasingly popular in studying the motions and functions of biomolecules. The accuracy of the simulation, however, is highly determined by the molecular mechanics (MM)…

• ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB2015 · аннотациясвернуть

  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…

• Improved Generalized Born Solvent Model Parameters for Protein Simulations2013