Authors: Rovira, C Schulze, B Eichinger, M Evanseck, JD Parrinello, M

Citation: C. Rovira et al., Influence of the heme pocket conformation on the structure and vibrations of the Fe-CO bond in myoglobin: A QM/MM density functional study, BIOPHYS J, 81(1), 2001, pp. 435-445

Authors: Macias, AT Kumar, KA Marchand, AP Evanseck, JD

Citation: At. Macias et al., Computational studies of inclusion phenomena and synthesis of a novel and selective molecular receptor for 1,4-disubstituted benzenes and 4,4 '-disubstituted biphenyls, J ORG CHEM, 65(7), 2000, pp. 2083-2089

Authors: Kong, S Evanseck, JD

Citation: S. Kong et Jd. Evanseck, Density functional theory study of aqueous-phase rate acceleration and endo/exo selectivity of the butadiene and acrolein Diels-Alder reaction, J AM CHEM S, 122(42), 2000, pp. 10418-10427

Authors: Schulze, BG Grubmuller, H Evanseck, JD

Citation: Bg. Schulze et al., Functional significance of hierarchical tiers in carbonmonoxy myoglobin: Conformational substates and transitions studied by conformational flooding simulations, J AM CHEM S, 122(36), 2000, pp. 8700-8711

Authors: Schulze, BG Evanseck, JD

Citation: Bg. Schulze et Jd. Evanseck, Cooperative role of Arg45 and His64 in the spectroscopic A(3) state of carbonmonoxy myoglobin: Molecular dynamics simulations, multivariate analysis,and quantum mechanical computations, J AM CHEM S, 121(27), 1999, pp. 6444-6454