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Carlos Simmerling

Showing results (41-50 of 107) with videos related to

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Protein Science : a Publication of the Protein Society|October 30, 2025
Experimental and computational analysis of the basis for accelerated amyloid formation by a disease linked mutant of human islet amyloid polypeptideLakshan Manathunga, Rehana Akter, Junjie Zou, et al.
Journal of Chemical Theory and Computation|December 5, 2015
Improving Convergence of Replica-Exchange Simulations through Coupling to a High-Temperature Structure ReservoirAsim Okur, Daniel R Roe, Guanglei Cui, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|September 16, 2010
Synthesis and molecular modeling of a nitrogen mustard DNA interstrand crosslinkAngelo Guainazzi, Arthur J Campbell, Todor Angelov, et al.
Journal of Chemical Theory and Computation|October 13, 2023
Rapid Rescoring and Refinement of Ligand-Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose ReservoirJuan Alcantara, Kelley Chiu, John D Bickel, et al.
Proteins|September 19, 2006
Comparison of multiple Amber force fields and development of improved protein backbone parametersViktor Hornak, Robert Abel, Asim Okur, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Grid-based backbone correction to the ff12SB protein force field for implicit-solvent simulationsAlberto Perez, Justin L MacCallum, Emiliano Brini, et al.
Arxiv|February 5, 2024
Exact analytical algorithm for solvent accessible surface area and derivatives in implicit solvent molecular simulations on GPUsXin Cao, Michelle H Hummel, Yuzhang Wang, et al.
Journal of Chemical Theory and Computation|November 13, 2010
Generalized Born model with a simple, robust molecular volume correctionJohn Mongan, Carlos Simmerling, J Andrew McCammon, et al.
Journal of Chemical Theory and Computation|July 18, 2019
Fast Implementation of the Nudged Elastic Band Method in AMBERDelaram Ghoreishi, David S Cerutti, Zachary Fallon, et al.
Journal of Chemical Theory and Computation|May 23, 2024
Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUsXin Cao, Michelle H Hummel, Yuzhang Wang, et al.
Pageof 11

Showing results (41-50 of 107) with videos related to

Sort By:
Pageof 11
Protein Science : a Publication of the Protein Society|October 30, 2025
Experimental and computational analysis of the basis for accelerated amyloid formation by a disease linked mutant of human islet amyloid polypeptideLakshan Manathunga, Rehana Akter, Junjie Zou, et al.
Journal of Chemical Theory and Computation|December 5, 2015
Improving Convergence of Replica-Exchange Simulations through Coupling to a High-Temperature Structure ReservoirAsim Okur, Daniel R Roe, Guanglei Cui, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|September 16, 2010
Synthesis and molecular modeling of a nitrogen mustard DNA interstrand crosslinkAngelo Guainazzi, Arthur J Campbell, Todor Angelov, et al.
Journal of Chemical Theory and Computation|October 13, 2023
Rapid Rescoring and Refinement of Ligand-Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose ReservoirJuan Alcantara, Kelley Chiu, John D Bickel, et al.
Proteins|September 19, 2006
Comparison of multiple Amber force fields and development of improved protein backbone parametersViktor Hornak, Robert Abel, Asim Okur, et al.
Journal of Chemical Theory and Computation|November 18, 2015
Grid-based backbone correction to the ff12SB protein force field for implicit-solvent simulationsAlberto Perez, Justin L MacCallum, Emiliano Brini, et al.
Arxiv|February 5, 2024
Exact analytical algorithm for solvent accessible surface area and derivatives in implicit solvent molecular simulations on GPUsXin Cao, Michelle H Hummel, Yuzhang Wang, et al.
Journal of Chemical Theory and Computation|November 13, 2010
Generalized Born model with a simple, robust molecular volume correctionJohn Mongan, Carlos Simmerling, J Andrew McCammon, et al.
Journal of Chemical Theory and Computation|July 18, 2019
Fast Implementation of the Nudged Elastic Band Method in AMBERDelaram Ghoreishi, David S Cerutti, Zachary Fallon, et al.
Journal of Chemical Theory and Computation|May 23, 2024
Exact Analytical Algorithm for the Solvent-Accessible Surface Area and Derivatives in Implicit Solvent Molecular Simulations on GPUsXin Cao, Michelle H Hummel, Yuzhang Wang, et al.
Pageof 11