Publications by authors named "Jason DeChancie"

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The mechanism of substrate release by the aspartate transporter GltPh: insights from simulations.
Jason DeChancie, Indira H Shrivastava, Ivet Bahar

Mol Biosyst· March 2011

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Origins of the regioselectivities in the Diels-Alder reactions of vinylindenes with 1,4-quinone monoketal and acrolein dienophiles.
Amy E Hayden, Jason DeChancie, Alexander H George, Mingji Dai, Maolin Yu

J Org Chem· September 2009

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Kemp elimination catalysts by computational enzyme design.
Daniela Röthlisberger, Olga Khersonsky, Andrew M Wollacott, Lin Jiang, Jason DeChancie

Nature· May 2008

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Quantum mechanical design of enzyme active sites.
Xiyun Zhang, Jason DeChancie, Hakan Gunaydin, Arnab B Chowdry, Fernando R Clemente

J Org Chem· February 2008

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How similar are enzyme active site geometries derived from quantum mechanical theozymes to crystal structures of enzyme-inhibitor complexes? Implications for enzyme design.
Jason Dechancie, Fernando R Clemente, Adam J T Smith, Hakan Gunaydin, Yi-Lei Zhao

Protein Sci· September 2007

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The origins of femtomolar protein-ligand binding: hydrogen-bond cooperativity and desolvation energetics in the biotin-(strept)avidin binding site.
Jason DeChancie, K N Houk

J Am Chem Soc· May 2007

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Enhanced sampling by multiple molecular dynamics trajectories: carbonmonoxy myoglobin 10 micros A0-->A(1-3) transition from ten 400 picosecond simulations.
Anne E Loccisano, Orlando Acevedo, Jason DeChancie, Brita G Schulze, Jeffrey D Evanseck

J Mol Graph Model· May 2004

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Density functional theory determination of an axial gateway to explain the rate and endo selectivity enhancement of Diels-Alder reactions by bis(oxazoline)-Cu(II).
Jason DeChancie, Orlando Acevedo, Jeffrey D Evanseck

J Am Chem Soc· May 2004

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