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2020 – today
- 2022
[j17]Dillion M. Fox
, Christopher M. MacDermaid, Andrea M. A. Schreij, Magdalena Zwierzyna, Ross C. Walker:
RNA folding using quantum computers. PLoS Comput. Biol. 18(4) (2022)
2010 – 2019
- 2018
- [j16]Daniel J. Mermelstein, Charles Lin, Gard Nelson, Rachael Kretsch, James Andrew McCammon, Ross C. Walker:
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package. J. Comput. Chem. 39(19): 1354-1358 (2018) - [j15]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:
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. J. Chem. Inf. Model. 58(10): 2043-2050 (2018) - 2017
- [j14]Teerapong Pirojsirikul, Andreas W. Götz, John H. Weare, Ross C. Walker, Karol Kowalski, Marat Valiev:
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. 38(18): 1631-1639 (2017) - 2016
- [j13]Perri J. Needham, Ashraf Bhuiyan, Ross C. Walker:
Extension of the AMBER molecular dynamics software to Intel's Many Integrated Core (MIC) architecture. Comput. Phys. Commun. 201: 95-105 (2016) - [j12]Steven Ramsey, Crystal Nguyen, Romelia Salomón-Ferrer, Ross C. Walker, Michael K. Gilson, Tom Kurtzman:
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST. J. Comput. Chem. 37(21): 2029-2037 (2016) - 2015
- [j11]Robin M. Betz, Ross C. Walker:
Paramfit: Automated optimization of force field parameters for molecular dynamics simulations. J. Comput. Chem. 36(2): 79-87 (2015) - [j10]Letif Mones, Andrew Jones, Andreas W. Götz, Teodoro Laino, Ross C. Walker, Ben Leimkuhler, Gábor Csányi, Noam Bernstein:
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. J. Comput. Chem. 36(9): 633-648 (2015) - 2014
- [j9]Robin M. Betz, Nathan DeBardeleben, Ross C. Walker:
An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations. Concurr. Comput. Pract. Exp. 26(13): 2134-2140 (2014) - [j8]Robin M. Betz, Ross C. Walker:
Streamlining Development of a Multimillion-Line Computational Chemistry Code. Comput. Sci. Eng. 16(3): 10-17 (2014) - [j7]Andreas W. Götz, Matthew A. Clark, Ross C. Walker:
An extensible interface for QM/MM molecular dynamics simulations with AMBER. J. Comput. Chem. 35(2): 95-108 (2014) - 2013
- [j6]Scott Le Grand, Andreas W. Götz, Ross C. Walker:
SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations. Comput. Phys. Commun. 184(2): 374-380 (2013) - [j5]Sulyman Barkho, Levi C. T. Pierce, Maria L. McGlone, Sheng Li, Virgil L. Woods Jr., Ross C. Walker, Joseph A. Adams, Patricia A. Jennings:
Distal Loop Flexibility of a Regulatory Domain Modulates Dynamics and Activity of C-Terminal Src Kinase (Csk). PLoS Comput. Biol. 9(9) (2013) - [c4]Robin M. Betz, Ross C. Walker:
Implementing continuous integration software in an established computational chemistry software package. SE-CSE@ICSE 2013: 68-74 - [c3]Ross C. Walker, Robin M. Betz:
An investigation of the effects of error correcting code on GPU-accelerated molecular dynamics simulations. XSEDE 2013: 8:1-8:3 - 2012
- [c2]Ross C. Walker, Levi C. T. Pierce, Romelia Salomón-Ferrer:
Transforming molecular biology research through extreme acceleration of AMBER molecular dynamics simulations: sampling for the 99%. XSEDE 2012: 15:1
2000 – 2009
- 2009
- [j4]C. David Sherrill, Bobby G. Sumpter, Mutasem O. Sinnokrot, Michael S. Marshall, Edward G. Hohenstein, Ross C. Walker, Ian R. Gould:
Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions. J. Comput. Chem. 30(14): 2187-2193 (2009) - 2008
- [j3]Srivatsan Raman, Bin Qian, David Baker, Ross C. Walker:
Advances in Rosetta protein structure prediction on massively parallel systems. IBM J. Res. Dev. 52(1-2): 7-18 (2008) - [j2]Ross C. Walker, Michael F. Crowley, David A. Case:
The implementation of a fast and accurate QM/MM potential method in Amber. J. Comput. Chem. 29(7): 1019-1031 (2008) - 2007
- [j1]Ross C. Walker, Ian P. Mercer, Ian R. Gould, David R. Klug:
Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations. J. Comput. Chem. 28(2): 478-490 (2007) - 2006
- [c1]Ross C. Walker, Srivatsan Raman, David Baker:
Poster reception - High resolution, high throughput protein structure prediction using IBM Blue Gene supercomputers: predicting CASP targets in record time. SC 2006: 165
Coauthor Index
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