Carlos Simmerling

Affiliations: 
Chemistry Stony Brook University, Stony Brook, NY, United States 
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"Carlos Simmerling"
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Children

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Guanglei Cui grad student 2003 SUNY Stony Brook
Xiaolin Cheng grad student 2004 SUNY Stony Brook
Bentley Strockbine grad student 2005 SUNY Stony Brook
Asim Okur grad student 2007 SUNY Stony Brook
Daniel R. Roe grad student 2001-2007 SUNY Stony Brook
Lauren Wickstrom grad student 2009 SUNY Stony Brook
Fang Y. Ding grad student 2010 SUNY Stony Brook
Arthur J. Campbell grad student 2011 SUNY Stony Brook
Christina Bergonzo grad student 2012 SUNY Stony Brook
Amber Carr grad student 2013 SUNY Stony Brook
Yi Shang grad student 2013 SUNY Stony Brook
Carmenza Martinez grad student 2014 SUNY Stony Brook

Collaborators

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Evangelos A. Coutsias collaborator (MathTree)
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Publications

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Zou J, Xiao S, Simmerling C, et al. (2021) Quantitative Analysis of Protein Unfolded State Energetics: Experimental and Computational Studies Demonstrate That Non-Native Side-Chain Interactions Stabilize Local Native Backbone Structure. The Journal of Physical Chemistry. B
Kasavajhala K, Lam K, Simmerling C. (2020) Exploring Protocols to Build Reservoirs to Accelerate Temperature Replica Exchange MD Simulations. Journal of Chemical Theory and Computation
Iuliano JN, Tolentino Collado J, Gil AA, et al. (2020) Unraveling the Mechanism of a LOV Domain Optogenetic Sensor: A Glutamine Lever Induces Unfolding of the Jα Helix. Acs Chemical Biology
Tian C, Kasavajhala K, Belfon KAA, et al. (2019) ff19SB: Amino-acid specific protein backbone parameters trained against quantum mechanics energy surfaces in solution. Journal of Chemical Theory and Computation
Zou J, Simmerling C, Raleigh DP. (2019) Dissecting the Energetics of Intrinsically Disordered Proteins via a Hybrid Experimental and Computational Approach. The Journal of Physical Chemistry. B
Li H, Endutkin AV, Bergonzo C, et al. (2017) DNA deformation-coupled recognition of 8-oxoguanine: conformational kinetic gating in human DNA glycosylase. Journal of the American Chemical Society
Zou J, Song B, Simmerling C, et al. (2016) Experimental and Computational Analysis of Protein Stabilization by Gly-to-d-Ala Substitution: A Convolution of Native State and Unfolded State Effects. Journal of the American Chemical Society. 138: 15682-15689
Neckles CM, Pschibul A, Lai CE, et al. (2016) Selectivity of Pyridone- and Diphenyl Ether-Based Inhibitors for the Yersinia pestis FabV Enoyl-ACP Reductase FabV. Biochemistry
Perez A, Morrone JA, Simmerling C, et al. (2016) Advances in free-energy-based simulations of protein folding and ligand binding. Current Opinion in Structural Biology. 36: 25-31
Hauser K, Essuman B, He Y, et al. (2015) A human transcription factor in search mode. Nucleic Acids Research
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