分子動力学 - 暇つぶしWikipedia

分子動力学

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^ Boris Ni, Ki-Ho Lee, and Susan B Sinnott. (2004) A reactive empirical bond order (rebo) potential for hydrocarbon oxygen interactions. J. Phys.: Condens. Matter 16:7261--7275.
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^ Lamoureux G, Harder E, Vorobyov IV, Roux B, MacKerell AD; Harder; Vorobyov; Roux; MacKerell (2006). “A polarizable model of water for molecular dynamics simulations of biomolecules”. Chem Phys Lett 418: 245?249. Bibcode: 2006CPL...418..245L. doi:10.1016/j.cplett.2005.10.135.
^ Patel, S.; MacKerell, Jr. AD; Brooks III, Charles L (2004). “CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model”. J Comput Chem 25 (12): 1504?1514. doi:10.1002/jcc.20077. PMID 15224394.
^ こういった手法のための方法論はウォーシェルと共同研究者らによって発表された。近年、アリー・ウォーシェル（南カリフォルニア大学）、Weitao Yang（デューク大学）、Sharon Hammes-Schiffer（ペンシルベニア州立大学）、ドナルド・トゥルーラーおよびJiali Gao（ミネソタ大学）、Kenneth Merz（フロリダ大学）を含む複数のグループによって開拓された。
^ Billeter, SR; SP Webb; PK Agarwal; T Iordanov; S Hammes-Schiffer (2001). “Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion”. J Am Chem Soc 123 (45): 11262?11272. doi:10.1021/ja011384b. PMID 11697969.
^ Smith, A; CK Hall (2001). “Alpha-Helix Formation: Discontinuous Molecular Dynamics on an Intermediate-Resolution Protein Model”. Proteins 44 (3): 344?360. doi:10.1002/prot.1100. PMID 11455608.

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