Poster reception - High resolution, high throughput protein structure prediction using IBM Blue Gene supercomputers: predicting CASP targets in record time. - Ross C. Walker; Srivatsan Raman; David Baker 001 (SC, 2006)

Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations. - Ross C. Walker; Ian P. Mercer; Ian R. Gould; David R. Klug (J. Comput. Chem., 2007)

Advances in Rosetta protein structure prediction on massively parallel systems. - Srivatsan Raman; Bin Qian; David Baker 001; Ross C. Walker (IBM J. Res. Dev., 2008)

The implementation of a fast and accurate QM/MM potential method in Amber. - Ross C. Walker; Michael F. Crowley; David A. Case (J. Comput. Chem., 2008)

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions. - C. David Sherrill; Bobby G. Sumpter; Mutasem O. Sinnokrot; Michael S. Marshall; Edward G. Hohenstein; Ross C. Walker; Ian R. Gould (J. Comput. Chem., 2009)

Transforming molecular biology research through extreme acceleration of AMBER molecular dynamics simulations: sampling for the 99%. - Ross C. Walker; Levi C. T. Pierce; Romelia Salomón-Ferrer (XSEDE, 2012)

Implementing continuous integration software in an established computational chemistry software package. - Robin M. Betz; Ross C. Walker (SE-CSE@ICSE, 2013)

An investigation of the effects of error correcting code on GPU-accelerated molecular dynamics simulations. - Ross C. Walker; Robin M. Betz (XSEDE, 2013)

SPFP: Speed without compromise - A mixed precision model for GPU accelerated molecular dynamics simulations. - Scott Le Grand; Andreas W. Götz; Ross C. Walker (Comput. Phys. Commun., 2013)

Distal Loop Flexibility of a Regulatory Domain Modulates Dynamics and Activity of C-Terminal Src Kinase (Csk). - Sulyman Barkho; Levi C. T. Pierce; Maria L. McGlone; Sheng Li; Virgil L. Woods Jr.; Ross C. Walker; Joseph A. Adams; Patricia A. Jennings (PLoS Comput. Biol., 2013)

An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations. - Robin M. Betz; Nathan DeBardeleben; Ross C. Walker (Concurr. Comput. Pract. Exp., 2014)

Streamlining Development of a Multimillion-Line Computational Chemistry Code. - Robin M. Betz; Ross C. Walker (Comput. Sci. Eng., 2014)

An extensible interface for QM/MM molecular dynamics simulations with AMBER. - Andreas W. Götz; Matthew A. Clark 003; Ross C. Walker (J. Comput. Chem., 2014)

Paramfit: Automated optimization of force field parameters for molecular dynamics simulations. - Robin M. Betz; Ross C. Walker (J. Comput. Chem., 2015)

The adaptive buffered force QM/MM method in the CP2K and AMBER software packages. - Letif Mones; Andrew Jones; Andreas W. Götz; Teodoro Laino; Ross C. Walker; Ben Leimkuhler; Gábor Csányi; Noam Bernstein (J. Comput. Chem., 2015)

Extension of the AMBER molecular dynamics software to Intel's Many Integrated Core (MIC) architecture. - Perri J. Needham; Ashraf Bhuiyan; Ross C. Walker (Comput. Phys. Commun., 2016)

Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST. - Steven Ramsey; Crystal Nguyen; Romelia Salomón-Ferrer; Ross C. Walker; Michael K. Gilson; Tom Kurtzman (J. Comput. Chem., 2016)

Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution. - Teerapong Pirojsirikul; Andreas W. Götz; John H. Weare; Ross C. Walker; Karol Kowalski; Marat Valiev (J. Comput. Chem., 2017)

Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package. - Daniel J. Mermelstein; Charles Lin; Gard Nelson; Rachael Kretsch; James Andrew McCammon; Ross C. Walker (J. Comput. Chem., 2018)

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. - 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 (J. Chem. Inf. Model., 2018)

RNA folding using quantum computers. - Dillion M. Fox; Christopher M. MacDermaid; Andrea M. A. Schreij; Magdalena Zwierzyna; Ross C. Walker (PLoS Comput. Biol., 2022)

Recent Developments in Amber Biomolecular Simulations. - 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; et al. (J. Chem. Inf. Model., 2025)