Carbinolamine Formation and Dehydration in a DNA Repair Enzyme Active Site

gan Dodson, M. L., Walker, Ross C., Lloyd, R. Stephen
Cyhoeddwyd 2012

An extensible interface for QM/MM molecular dynamics simulations with AMBER

gan Götz, Andreas W., Clark, Matthew A., Walker, Ross C.
Cyhoeddwyd 2013

A Parameterization of Cholesterol for Mixed Lipid Bilayer Simulation within the Amber Lipid14 Force Field

gan Madej, Benjamin D., Gould, Ian R., Walker, Ross C.
Cyhoeddwyd yn J Phys Chem B (2015)

A Partial Nudged Elastic Band Implementation for Use with Large or Explicitly Solvated Systems

gan Bergonzo, Christina, Campbell, Arthur J., Walker, Ross C., Simmerling, Carlos
Cyhoeddwyd 2009

Speed of Conformational Change: Comparing Explicit and Implicit Solvent Molecular Dynamics Simulations

gan Anandakrishnan, Ramu, Drozdetski, Aleksander, Walker, Ross C., Onufriev, Alexey V.
Cyhoeddwyd yn Biophys J (2015)

pH dependent conformational dynamics of Beta-secretase 1: a molecular dynamics study

gan Mermelstein, Daniel J., McCammon, J. Andrew, Walker, Ross C.
Cyhoeddwyd yn J Mol Recognit (2018)

LIPID11: A Modular Framework for Lipid Simulations using Amber

gan Skjevik, Åge A., Madej, Benjamin D., Walker, Ross C., eigen, Knut T
Cyhoeddwyd 2012

Influence of Sequence and Covalent Modifications on Yeast tRNA Dynamics

gan Zhang, Xiaoju, Walker, Ross C., Phizicky, Eric M., Mathews, David H.
Cyhoeddwyd 2014

Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package

gan Kaus, Joseph W., Pierce, Levi T., Walker, Ross C., McCammont, J. Andrew
Cyhoeddwyd 2013

Variable ligand- and receptor-binding hot spots in key strains of influenza neuraminidase

gan Votapka, Lane, Demir, Özlem, Swift, Robert V, Walker, Ross C, Amaro, Rommie E
Cyhoeddwyd 2012

Striking Plasticity of CRISPR-Cas9 and Key Role of Non-target DNA, as Revealed by Molecular Simulations

gan Palermo, Giulia, Miao, Yinglong, Walker, Ross C., Jinek, Martin, McCammon, J. Andrew
Cyhoeddwyd yn ACS Cent Sci (2016)

CRISPR-Cas9 conformational activation as elucidated from enhanced molecular simulations

gan Palermo, Giulia, Miao, Yinglong, Walker, Ross C., Jinek, Martin, McCammon, J. Andrew
Cyhoeddwyd yn Proc Natl Acad Sci U S A (2017)

X-ray crystallographic and molecular dynamic analyses of Drosophila melanogaster embryonic muscle myosin define domains responsible for isoform-specific properties

gan Caldwell, James T., Mermelstein, Daniel J., Walker, Ross C., Bernstein, Sanford I., Huxford, Tom
Cyhoeddwyd yn J Mol Biol (2019)

Influence of N-Myristylation and Ligand Binding on the Flexibility of the Catalytic Subunit of Protein Kinase A

gan Bastidas, Adam C., Pierce, Levi C., Walker, Ross C., Johnson, David A., Taylor, Susan S.
Cyhoeddwyd 2013

Immunoglobulin G1 Fc domain motions: implications for Fc engineering

gan Frank, Martin, Walker, Ross C., Lanzilotta, William N., Prestegard, James H., Barb, Adam W.
Cyhoeddwyd 2014

A Broken-Symmetry Density Functional Study of Structures, Energies, and Protonation States along the Catalytic O-O Bond Cleavage Pathway in ba(3) Cytochrome c Oxidase from Thermus...

gan Du, Wen-Ge Han, Götz, Andreas W., Yang, Longhua, Walker, Ross C., Noodleman, Louis
Cyhoeddwyd yn Phys Chem Chem Phys (2016)

Simulating Water Exchange to Buried Binding Sites

gan Ben-Shalom, Ido Y., Lin, Charles, Kurtzman, Tom, Walker, Ross C., Gilson, Michael K.
Cyhoeddwyd yn J Chem Theory Comput (2019)

Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package

gan de M. Seabra, Gustavo, Walker, Ross C., Elstner, Marcus, Case, David A., Roitberg, Adrian E.
Cyhoeddwyd 2007

Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein

gan Isborn, Christine M., Götz, Andreas W., Clark, Matthew A., Walker, Ross C., Martínez, Todd J.
Cyhoeddwyd 2012

Linking Chemical Electron–Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Ir...

gan Noodleman, Louis, Han Du, Wen-Ge, Fee, James A., Götz, Andreas W., Walker, Ross C.
Cyhoeddwyd 2014