Ross C. Walker

22 papers A 1Journal 18Unranked 3
YearRankTypeTitle / Venue / Authors
2025 J jnl
Recent Developments in Amber Biomolecular Simulations.
J. Chem. Inf. Model.
David A. Case, David S. Cerutti, Vinícius Wilian D. Cruzeiro, Thomas A. Darden, Robert E. Duke, Mahdieh Ghazimirsaeed, George M. Giambasu, Timothy J. Giese, Andreas W. Götz, Julie A. Harris, Koushik Kasavajhala, Tai-Sung Lee, Zhen Li, Charles Lin, Jian Liu, Yinglong Miao, Romelia Salomón-Ferrer, Jana Shen, Ryan Snyder, Jason M. Swails, Ross C. Walker, Jinan Wang, Xiongwu Wu, Jinzhe Zeng, Thomas E. Cheatham III, Daniel R. Roe, Adrian E. Roitberg, Carlos Simmerling, Darrin M. York, Maria C. Nagan, Kenneth M. Merz Jr.
2022 J jnl
RNA folding using quantum computers.
PLoS Comput. Biol.
Dillion M. Fox, Christopher M. MacDermaid, Andrea M. A. Schreij, Magdalena Zwierzyna, Ross C. Walker
2018 J jnl
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.
J. Comput. Chem.
Daniel J. Mermelstein, Charles Lin, Gard Nelson, Rachael Kretsch, James Andrew McCammon, Ross C. Walker
2018 J jnl
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.
J. Chem. Inf. Model.
Tai-Sung Lee, David S. Cerutti, Dan Mermelstein, Charles Lin, Scott LeGrand, Timothy J. Giese, Adrian E. Roitberg, David A. Case, Ross C. Walker, Darrin M. York
2017 J jnl
Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.
J. Comput. Chem.
Teerapong Pirojsirikul, Andreas W. Götz, John H. Weare, Ross C. Walker, Karol Kowalski, Marat Valiev
2016 J jnl
Extension of the AMBER molecular dynamics software to Intel's Many Integrated Core (MIC) architecture.
Comput. Phys. Commun.
Perri J. Needham, Ashraf Bhuiyan, Ross C. Walker
2016 J jnl
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.
J. Comput. Chem.
Steven Ramsey, Crystal Nguyen, Romelia Salomón-Ferrer, Ross C. Walker, Michael K. Gilson, Tom Kurtzman
2015 J jnl
Paramfit: Automated optimization of force field parameters for molecular dynamics simulations.
J. Comput. Chem.
Robin M. Betz, Ross C. Walker
2015 J jnl
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
J. Comput. Chem.
Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein
2014 J jnl
An extensible interface for QM/MM molecular dynamics simulations with AMBER.
J. Comput. Chem.
Andreas W. Götz, Matthew A. Clark, Ross C. Walker
2014 J jnl
An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations.
Concurr. Comput. Pract. Exp.
Robin M. Betz, Nathan DeBardeleben, Ross C. Walker
2014 J jnl
Streamlining Development of a Multimillion-Line Computational Chemistry Code.
Comput. Sci. Eng.
Robin M. Betz, Ross C. Walker
2013 — conf
An investigation of the effects of error correcting code on GPU-accelerated molecular dynamics simulations.
XSEDE
Ross C. Walker, Robin M. Betz
2013 J jnl
Distal Loop Flexibility of a Regulatory Domain Modulates Dynamics and Activity of C-Terminal Src Kinase (Csk).
PLoS Comput. Biol.
Sulyman Barkho, Levi C. T. Pierce, Maria L. McGlone, Sheng Li, Virgil L. Woods Jr., Ross C. Walker, Joseph A. Adams, Patricia A. Jennings
2013 — conf
Implementing continuous integration software in an established computational chemistry software package.
SE-CSE@ICSE
Robin M. Betz, Ross C. Walker
2013 J jnl
SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations.
Comput. Phys. Commun.
Scott Le Grand, Andreas W. Götz, Ross C. Walker
2012 — conf
Transforming molecular biology research through extreme acceleration of AMBER molecular dynamics simulations: sampling for the 99%.
XSEDE
Ross C. Walker, Levi C. T. Pierce, Romelia Salomón-Ferrer
2009 J jnl
Assessment of standard force field models against high-quality
J. Comput. Chem.
C. David Sherrill, Bobby G. Sumpter, Mutasem O. Sinnokrot, Michael S. Marshall, Edward G. Hohenstein, Ross C. Walker, Ian R. Gould
2008 J jnl
Advances in Rosetta protein structure prediction on massively parallel systems.
IBM J. Res. Dev.
Srivatsan Raman, Bin Qian, David Baker, Ross C. Walker
2008 J jnl
The implementation of a fast and accurate QM/MM potential method in Amber.
J. Comput. Chem.
Ross C. Walker, Michael F. Crowley, David A. Case
2007 J jnl
Comparison of basis set effects and the performance of
J. Comput. Chem.
Ross C. Walker, Ian P. Mercer, Ian R. Gould, David R. Klug
2006 A conf
Poster reception - High resolution, high throughput protein structure prediction using IBM Blue Gene supercomputers: predicting CASP targets in record time.
SC
Ross C. Walker, Srivatsan Raman, David Baker