Results 21 to 40 of 48
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Development and application of ab initio QM/MM methods for mechanistic simulation of reactions in solution and in enzymesHu, H; Yang, W200973
Photosynthesis in relation to leaf nitrogen, phosphorus and specific leaf area of seedlings and saplings in tropical montane rain forests of Hainan Island, south ChinaLiu, F; Zhang, M; Wang, W; Chen, S; Zheng, J; Yang, W; Hu, F; An, S2009250
Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path methodZeng, X; Hu, H; Hu, X; Yang, W200988
Structural basis of activation-dependent binding of ligand-mimetic antibody AL-57 to integrin LFA-1Zhang, H; Liu, JH; Yang, W; Springer, T; Shimaoka, M; Wang, JH2009170
Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approachZeng, X; Hu, H; Hu, X; Cohen, AJ; Yang, W2008120
Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand bindingParks, JM; Kondru, RK; Hu, H; Beratan, DN; Yang, W200880
Mechanism of OMP decarboxylation in orotidine 5′-monophosphate decarboxylaseHu, H; Boone, A; Yang, W2008105
Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methodsHu, H; Yang, W200848
Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential sampling and optimization on the potential of mean force surfaceHu, H; Lu, Z; Parks, JM; Burger, SK; Yang, W200884
A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymesParks, JM; Hu, H; Cohen, AJ; Yang, W200852
Species association in tropical montane rain forest at two successional stages in Diaoluo Mountain, HainanLiu, F; Wang, W; Zhang, M; Zheng, J; Wang, Z; Zhang, S; Yang, W; An, S2008141
Aspergillus infection of the orbital apex masquerading as tolosa-hunt syndromeMarcet, MM; Yang, W; Albert, DM; Salamat, MS; Appen, RE2007117
Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid stateHu, H; Lu, Z; Elstner, M; Hermans, J; Yang, W200774
Fitting molecular electrostatic potentials from quantum mechanical calculationsHu, H; Lu, Z; Yang, W200767
1α-Hydroxyvitamin D 2 inhibits growth of human neuroblastomavan Ginkel, PR; Yang, W; Marcet, MM; Chow, CC; Kulkarni, AD; Darjatmoko, S; Lindstrom, MJ; Lokken, J; Bhattacharya, S; Albert, DM2007199
QM/MM minimum free-energy path: Methodology and application to triosephosphate isomeraseHu, H; Lu, Z; Yang, W200773
ErbB2 increases vascular endothelial growth factor protein synthesis via activation of mammalian target of rapamycin/p70S6K leading to increased angiogenesis and spontaneous metastasis of human breast cancer cellsKlos, KS; Wyszomierski, SL; Sun, M; Tan, M; Zhou, X; Li, P; Yang, W; Yin, G; Hittelman, WN; Yu, D2006113
The standard penetration test and its applications in geotechnical engineeringYang, W; Yue, QZQ2006109
Direct detection of the formation of V-amylose helix by single molecule force spectroscopyZhang, Q; Lu, Z; Hu, H; Yang, W; Marszalek, PE200663
Simulating force-induced conformational transitions in polysaccharides with the SMD replica exchange methodLu, Z; Hu, H; Yang, W; Marszalek, PE200651
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