Publications by authors named "Stuart M Rothstein"

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Note: A pure-sampling quantum Monte Carlo algorithm with independent Metropolis.
Jan Vrbik, Egor Ospadov, Stuart M Rothstein

J Chem Phys· July 2016

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A pure-sampling quantum Monte Carlo algorithm.
Egor Ospadov, Stuart M Rothstein

J Chem Phys· January 2015

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Ground-state properties of LiH by reptation quantum Monte Carlo methods.
Egor Ospadov, Daniel G Oblinsky, Stuart M Rothstein

Phys Chem Chem Phys· May 2011

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Structure propensities in mutated polyglutamine peptides.
Bryan M B Vanschouwen, Daniel G Oblinsky, Heather L Gordon, Stuart M Rothstein

Interdiscip Sci· March 2011

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Comparative characterization of short monomeric polyglutamine peptides by replica exchange molecular dynamics simulation.
Miki Nakano, Hirofumi Watanabe, Stuart M Rothstein, Shigenori Tanaka

J Phys Chem B· May 2010

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Procrustean rotation in concert with principal component analysis of molecular dynamics trajectories: Quantifying global and local differences between conformational samples.
Daniel G Oblinsky, Bryan M B Vanschouwen, Heather L Gordon, Stuart M Rothstein

J Chem Phys· December 2009

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Mutation effects on structural stability of polyglutamine peptides by molecular dynamics simulation.
Miki Nakano, Hirofumi Watanabe, E B Starikov, Stuart M Rothstein, Shigenori Tanaka

Interdiscip Sci· March 2009

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Water-mediated interactions in the CRP-cAMP-DNA complex: does water mediate sequence-specific binding at the DNA primary-kink site?
Bryan M B VanSchouwen, Heather L Gordon, Stuart M Rothstein, Yuto Komeiji, Kaori Fukuzawa

Comput Biol Chem· June 2008

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Molecular dynamics simulation study on the structural stabilities of polyglutamine peptides.
Hajime Ogawa, Miki Nakano, Hirofumi Watanabe, E B Starikov, Stuart M Rothstein

Comput Biol Chem· April 2008

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Gamma distribution model to provide a direct assessment of the overall quality of quantum Monte Carlo-generated electron distributions.
Braden Coles, Paul Vrbik, Robert D Giacometti, Stuart M Rothstein

J Phys Chem A· March 2008

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Visualization analysis of inter-fragment interaction energies of CRP-cAMP-DNA complex based on the fragment molecular orbital method.
Ikuo Kurisaki, Kaori Fukuzawa, Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano, Stuart M Rothstein

Biophys Chem· October 2007

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Local-structural diversity and protein folding: application to all-beta off-lattice protein models.
Patricia Wang Pan, Heather L Gordon, Stuart M Rothstein

J Chem Phys· January 2006

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Functionally relevant protein motions: extracting basin-specific collective coordinates from molecular dynamics trajectories.
Patricia Wang Pan, Russell J Dickson, Heather L Gordon, Stuart M Rothstein, Shigenori Tanaka

J Chem Phys· January 2005

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Unbiased expectation values from diffusion quantum Monte Carlo simulations with a fixed number of walkers.
Ivana Bosa, Stuart M Rothstein

J Chem Phys· September 2004

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