Modern methods for theoretical physical chemistry of biopolymers.

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Bibliographic Details
Edition:1st ed.
Imprint:Amsterdam ; Boston : Elsevier, 2006.
Description:xxxii, 550 p., [21] p. of plates ; 25 cm.
Language:English
Subject:Biopolymers -- Mathematical models.
Biopolymers.
Chemistry, Physical -- methods.
Polymers.
Chemistry, Physical and theoretical.
Chemistry, Physical and theoretical.
Polymers.
Format: Print Book
URL for this record:http://pi.lib.uchicago.edu/1001/cat/bib/6162172
Hidden Bibliographic Details
Other authors / contributors:Starikov, Evgeni B.
Lewis, J. P.
Tanaka, Shigenori.
ISBN:0444522204
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250 |a 1st ed. 
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300 |a xxxii, 550 p., [21] p. of plates ;  |c 25 cm. 
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505 0 0 |g Ch. 1.  |t Theoretical development of the fragment molecular orbital (FMO) method /  |r Dmitri G. Fedorov and Kazuo Kitaura --  |g Ch. 2.  |t Developments and applications of ABINIT-MP software based on the fragment molecular orbital method /  |r Tatsuya Nakano, Yuji Mochizuki, Kaori Fukuzawa, Shinji Amari and Shigenori Tanaka --  |g Ch. 3.  |t Combined DFT and electrostatic calculations of pK[subscript a]s in proteins : study of cytochrome c oxidase /  |r Dragan M. Popovic, Jason Quenneville and Alexei A. Stuchebrukhov --  |g Ch. 4.  |t Watson-Crick hydrogen bonds : nature and role in DNA replication /  |r Celia Fonseca Guerra and F. Matthias Bickelhaupt --  |g Ch. 5.  |t Quantum chemical modeling of charge transfer in DNA /  |r Alexander A. Voityuk --  |g Ch. 6.  |t Solvent effects on biomolecular dynamics simulations : a comparison between TIP3P, SPC and SPC/E water models acting on the Glucocorticoid receptor DNA-binding domain /  |r Johan Bredenberg, Pekka Mark and Lennart Nilsson --  |g Ch. 7.  |t Computer simulations of DNA stretching /  |r Raimo A. Lohikoski, Martin Dahlberg and Aatto Laaksonen --  |g Ch. 8.  |t On the art of computing the IR spectra of molecules in the condensed phase /  |r Matthias Schmitz and Paul Tavan --  |g Ch. 9.  |t High throughput in-silico screening of large ligand databases for rational drug design /  |r H. Merlitz, B. Fischer and W. Wenzel --  |g Ch. 10.  |t Enzymatic recognition of radiation-produced oxidative DNA lesion. Molecular dynamics approach /  |r Miroslav Pinak --  |g Ch. 11.  |t Nucleation of polyglutamine amyloid fibres modelling using molecular dynamics /  |r James Elliott, Evgeni B. Starikov, Jane Crawshaw, Peter Claiden, Lennart Nilsson and Alan Windle --  |g Ch. 12.  |t Drug discovery using grid technology /  |r Hitoshi Goto, Sigeaki Obata, Toshiyuki Kamakura, Naofumi Nakayama, Mitsuhisa Sato, Yoshihiro Nakajima, Umpei Nagashima, Toshio Watanabe, Yuichi Inadomi, Masakatsu Ito, Takeshi Nishikawa, Tatsuya Nakano, Lennart Nilsson, Shigenori Tanaka, Kaori Fukuzawa, Yuichiro Inagaki, Michiaki Hamada and Hiroshi Chuman --  |g Ch. 13.  |t Thermodynamics and kinetic analysis of F[subscript 0]F[subscript 1]-ATPase /  |r Yi Qin Gao, Wei Yang and Martin Karplus --  |g Ch. 14.  |t Monte Carlo method : some applications to problems in protein science /  |r Petras J. Kundrotas --  |g Ch. 15.  |t Protein structure generation and elucidation : applications of automated histogram filtering cluster analysis /  |r Heather L. Gordon and Stuart M. Rothstein --  |g Ch. 16.  |t All-atom protein folding with stochastic optimization methods /  |r A. Schug, A. Verma, K. H. Lee and W. Wenzel --  |g Ch. 17.  |t Simple models for nonlinear states of double-helix DNA /  |r Raimo A. Lohikoski and Aatto Laaksonen --  |g Ch. 18.  |t The effects of bridge motion on electron transfer reactions mediated by tunneling /  |r Spiros S. Skourtis, Jianping Lin and David N. Beratan --  |g Ch. 19.  |t Modelling molecular conduction in DNA wires : charge transfer theories and dissipative quantum transport /  |r Ralf Bulla, Rafael Gutierrez and Gianaurelio Cuniberti --  |g Ch. 20.  |t Electronic structure theory of DNA : from semi-empirical theory of the [pi]-stack to ab initio calculations of the optical conductivity /  |r Robert G. Endres, Arnd Hubsch, Daniel L. Cox and Rajiv R. P. Singh --  |g Ch. 21.  |t Electronic transport and localization in short and long DNA /  |r H. Wang, R. Marsh, J. P. Lewis and R. A. Romer --  |g Ch. 22.  |t Polaronic charge transport mechanism in DNA /  |r D. Hennig and J. F. R. Archilla --  |g Ch. 23.  |t Atomistic models of biological charge transfer /  |r Thorsten Koslowski, Tobias Cramer and Nadine Utz --  |g Ch. 24.  |t Nonlinear models in DNA conductivity /  |r Victor D. Lakhno --  |g Ch. 25.  |t Electronic structure of DNA derivatives and mimics by density functional theory /  |r Rosa Di Felice and Arrigo Calzolari --  |g Ch. 26.  |t Embedding method for conductance studies of large molecules /  |r Owen R. Davies and John E. Inglesfield --  |g Ch. 27.  |t Ballistic conductance for all-atom models of native and chemically modified DNA : a review of a Kubo-formula-based approach /  |r Ewgeni B. Starikov, Shigenori Tanaka, Noriyuki Kurita, Yasuo Sengoku, Takayuki Natsume, Aina Quintilla and Wolfgang Wenzel. 
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650 1 2 |a Biopolymers. 
650 2 2 |a Chemistry, Physical  |x methods. 
650 0 |a Polymers.  |0 http://id.loc.gov/authorities/subjects/sh85104660 
650 0 |a Chemistry, Physical and theoretical.  |0 http://id.loc.gov/authorities/subjects/sh85023027 
650 7 |a Chemistry, Physical and theoretical.  |2 fast  |0 http://id.worldcat.org/fast/fst00853521 
650 7 |a Polymers.  |2 fast  |0 http://id.worldcat.org/fast/fst01070588 
700 1 |a Starikov, Evgeni B.  |0 http://id.loc.gov/authorities/names/nb2007007406  |1 http://viaf.org/viaf/1994369 
700 1 |a Lewis, J. P.  |0 http://id.loc.gov/authorities/names/n88137356  |1 http://viaf.org/viaf/113813923 
700 1 |a Tanaka, Shigenori.  |0 http://id.loc.gov/authorities/names/n85805093  |1 http://viaf.org/viaf/3939252 
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927 |t Library of Congress classification  |a QP801.B69 M63 2006  |l JCL  |c JCL-Sci  |e CRERAR  |b 75455768  |i 8091203