Publications by authors named "Urmi Doshi"

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Dynamical network of residue-residue contacts reveals coupled allosteric effects in recognition, catalysis, and mutation.
Urmi Doshi, Michael J Holliday, Elan Z Eisenmesser, Donald Hamelberg

Proc Natl Acad Sci U S A· April 2016

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Enhanced molecular dynamics sampling of drug target conformations.
Isela G Rodriguez-Bussey, Urmi Doshi, Donald Hamelberg

Biopolymers· January 2016

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Towards fast, rigorous and efficient conformational sampling of biomolecules: Advances in accelerated molecular dynamics.
Urmi Doshi, Donald Hamelberg

Biochim Biophys Acta· May 2015

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The dilemma of conformational dynamics in enzyme catalysis: perspectives from theory and experiment.
Urmi Doshi, Donald Hamelberg

Adv Exp Med Biol· May 2014

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Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent.
Urmi Doshi, Donald Hamelberg

J Phys Chem Lett· April 2014

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Improved Statistical Sampling and Accuracy with Accelerated Molecular Dynamics on Rotatable Torsions.
Urmi Doshi, Donald Hamelberg

J Chem Theory Comput· November 2012

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Resolving the complex role of enzyme conformational dynamics in catalytic function.
Urmi Doshi, Lauren C McGowan, Safieh Tork Ladani, Donald Hamelberg

Proc Natl Acad Sci U S A· April 2012

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Atomic-level insights into metabolite recognition and specificity of the SAM-II riboswitch.
Urmi Doshi, Jennifer M Kelley, Donald Hamelberg

RNA· February 2012

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Extracting Realistic Kinetics of Rare Activated Processes from Accelerated Molecular Dynamics Using Kramers' Theory.
Urmi Doshi, Donald Hamelberg

J Chem Theory Comput· March 2011

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Water's Contribution to the Energetic Roughness from Peptide Dynamics.
Quentin Johnson, Urmi Doshi, Tongye Shen, Donald Hamelberg

J Chem Theory Comput· September 2010

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Examining the limits of time reweighting and Kramers' rate theory to obtain correct kinetics from accelerated molecular dynamics.
Yao Xin, Urmi Doshi, Donald Hamelberg

J Chem Phys· June 2010

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Reoptimization of the AMBER force field parameters for peptide bond (Omega) torsions using accelerated molecular dynamics.
Urmi Doshi, Donald Hamelberg

J Phys Chem B· December 2009

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Protein folding rates and stability: how much is there beyond size?
David De Sancho, Urmi Doshi, Victor Muñoz

J Am Chem Soc· February 2009

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Protein folding kinetics: barrier effects in chemical and thermal denaturation experiments.
Athi N Naganathan, Urmi Doshi, Victor Muñoz

J Am Chem Soc· May 2007

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Dynamics, energetics, and structure in protein folding.
Athi N Naganathan, Urmi Doshi, Adam Fung, Mourad Sadqi, Victor Muñoz

Biochemistry· July 2006

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Role for the alpha-helix in aberrant protein aggregation.
Rani Kunjithapatham, Fabiana Y Oliva, Urmi Doshi, Mar Pérez, Jesus Avila

Biochemistry· January 2005

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