Jeremy Kua

发表

Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers

William A. Goddard, Tahir Cagin, Siddharth Dasgupta, 2001 .

Oxidation of Methanol on 2nd and 3rd Row Group VIII Transition Metals (Pt, Ir, Os, Pd, Rh, and Ru): Application to Direct Methanol Fuel Cells

William A. Goddard, W. Goddard, J. Kua, 1999 .

Thermodynamics and kinetics of glyoxal dimer formation: a computational study.

Jeremy Kua, Sean W Hanley, David O De Haan, 2008, The journal of physical chemistry. A.

Mapping the kinetic and thermodynamic landscape of formaldehyde oligomerization under neutral conditions.

J. Kua, Jeremy Kua, Joseph E Avila, 2013, The journal of physical chemistry. A.

Thermochemistry for Hydrocarbon Intermediates Chemisorbed on Metal Surfaces: CH_(n-m)(CH_3)_m with n = 1, 2, 3 and m ≤ n on Pt, Ir, Os, Pd, Rh, and Ru

William A. Goddard, Francesco Faglioni, W. Goddard, 2000 .

Glycolaldehyde monomer and oligomer equilibria in aqueous solution: comparing computational chemistry and NMR data.

J. Kua, Jeremy Kua, David O De Haan, 2013, The journal of physical chemistry. A.

Thermodynamics and kinetics of methylglyoxal dimer formation: a computational study.

J. Kua, Jeremy Kua, David O De Haan, 2008, The journal of physical chemistry. A.

Influence of Structural Fluctuation on Enzyme Reaction Energy Barriers in Combined Quantum Mechanical/Molecular Mechanical Studies

J. Andrew McCammon, Yingkai Zhang, J. Mccammon, 2003 .

Studying enzyme binding specificity in acetylcholinesterase using a combined molecular dynamics and multiple docking approach.

J Andrew McCammon, Yingkai Zhang, J. Mccammon, 2002, Journal of the American Chemical Society.

Role of the catalytic triad and oxyanion hole in acetylcholinesterase catalysis: an ab initio QM/MM study.

J Andrew McCammon, Yingkai Zhang, J. Mccammon, 2002, Journal of the American Chemical Society.

Molecular docking of balanol to dynamics snapshots of protein kinase A

J Andrew McCammon, Chung F Wong, Chung F. Wong, 2005, Proteins.

Studying the roles of W86, E202, and Y337 in binding of acetylcholine to acetylcholinesterase using a combined molecular dynamics and multiple docking approach

J Andrew McCammon, Yingkai Zhang, J. Mccammon, 2003, Protein science : a publication of the Protein Society.