Ross C. Walker
According to our database1,
Ross C. Walker
authored at least 21 papers
between 2006 and 2022.
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Bibliography
2022
2018
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features.
J. Chem. Inf. Model., 2018
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.
J. Comput. Chem., 2018
2017
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., 2017
2016
J. Comput. Chem., 2016
Extension of the AMBER molecular dynamics software to Intel's Many Integrated Core (MIC) architecture.
Comput. Phys. Commun., 2016
2015
J. Comput. Chem., 2015
Paramfit: Automated optimization of force field parameters for molecular dynamics simulations.
J. Comput. Chem., 2015
2014
J. Comput. Chem., 2014
Comput. Sci. Eng., 2014
An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations.
Concurr. Comput. Pract. Exp., 2014
2013
Distal Loop Flexibility of a Regulatory Domain Modulates Dynamics and Activity of C-Terminal Src Kinase (Csk).
PLoS Comput. Biol., 2013
SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations.
Comput. Phys. Commun., 2013
An investigation of the effects of error correcting code on GPU-accelerated molecular dynamics simulations.
Proceedings of the Extreme Science and Engineering Discovery Environment: Gateway to Discovery, 2013
Implementing continuous integration software in an established computational chemistry software package.
Proceedings of the 5th International Workshop on Software Engineering for Computational Science and Engineering, 2013
2012
Transforming molecular biology research through extreme acceleration of AMBER molecular dynamics simulations: sampling for the 99%.
Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment, 2012
2009
Assessment of standard force field models against high-quality <i>ab initio</i> potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions.
J. Comput. Chem., 2009
2008
J. Comput. Chem., 2008
IBM J. Res. Dev., 2008
2007
Comparison of basis set effects and the performance of <i>ab initio</i> and DFT methods for probing equilibrium fluctuations.
J. Comput. Chem., 2007
2006
Poster reception - High resolution, high throughput protein structure prediction using IBM Blue Gene supercomputers: predicting CASP targets in record time.
Proceedings of the ACM/IEEE SC2006 Conference on High Performance Networking and Computing, 2006