00000nam a22000004i 4500 UP-1685594773857727980 Buklod 20230718105508.0 m o u cr ||||||||||| 230718t20162016mau u eng d 9780128111079 (OCoLC)959552788 LHL DSCI rda eng QP 601 C66 2016eb Computational approaches for studying enzyme mechanism part B edited by Gregory A. Voth. Cambridge, MA Academic Press is an imprint of Elsevier [2016] 1 online resource (xviii, 494 pages, 24 unnumbered pages of plates) illustrations (some color) text rdacontent computer rdamedia online resource rdacarrier Methods in enzymology volume 578 Includes bibliographical references and indexes. Continuum electrostatics approaches to calculating pKas and Ems in proteins / M.R. Gunner, N.A. Baker -- Path sampling methods for enzymatic quantum particle transfer reactions / M.W. Dzierlenga, M.J. Varga, S.D. Schwartz -- Accurate calculation of electric fields inside enzymes / X. Wang, X. He, J.Z.H. Zhang -- Molecular dynamics studies of proton transport in hydrogenase and hydrogenase mimics / B. Ginovska, S. Raugei, W.J. Shaw -- Modeling mercury in proteins / J.M. Parks, J.C. Smith -- Steered molecular dynamics methods applied to enzyme mechanism and energetics / C.L. Ramâirez, M.A. Martâi, A.E. Roitberg -- New algorithms for global optimization and reaction path determination / D. Weber, D. Bellinger, B. Engels -- Simulation studies of protein and small molecule interactions and reaction / L. Yang, J. Zhang, X. Che, Y.Q. Gao -- How to run FAST simulations / M.I. Zimmerman, G.R. Bowman -- Bridging enzymatic structure function via mechanics: a coarse-grain approach / S. Sacquin-Mora -- A networks approach to modeling enzymatic reactions / P. Imhof -- Conformational sub-states and populations in enzyme catalysis / P.K. Agarwal, N. Doucet, C. Chennubhotla, A. Ramanathan, C. Narayanan -- Computation of rate constants for diffusion of small ligands to and from buried protein active sites / P.-H. Wang, D. De Sancho, R.B. Best, J. Blumberger -- Calculation of enzyme fluctuograms from all-atom molecular dynamics simulation / T.H. Click, N. Raj, J.-W. Chu -- Constructing kinetic network models to elucidate mechanisms of functional conformational changes of enzymes and their recognition with ligands / L. Zhang, H. Jiang, F.K. Sheong, F. Pardo-Avila, P.P.-H. Cheung, X. Huang -- Microscopic characterization of membrane transporter function by in silico modeling and simulation / J.V. Vermaas, N. Trebesch, C.G. Mayne, S. Thangapandian, M. Shekhar, P. Mahinthichaichan, J.L. Baylon, T. Jiang, Y. Wang, M.P. Muller, E. Shinn, Z. Zhao, P.-C. Wen, E. Tajkhorshid -- Detecting allosteric networks using molecular dynamics simulation / S. Bowerman, J. Wereszczynsk IP-based subscription, on campus only. Access via Electronic Resources of the UPD University Library Website. Enzymology. Enzymes Analysis. Electronic books. Voth, Gregory A. editor. Methods in enzymology volume 578. Available for University of the Philippines System via Science Direct. Also available remotely thru Open Athens: https://www.sciencedirect.com/bookseries/methods-in-enzymology/vol/578/suppl/C (viewed 05 June 2023) FO UPD DSCI Electronic Resource