|
|
|
|
LEADER |
04995nam a2200589 4500 |
001 |
ocn908519975 |
003 |
OCoLC |
005 |
20170124071215.3 |
006 |
m o d |
007 |
cr ununnnaucuu |
008 |
150509s2015 nju o 000 0 eng d |
040 |
|
|
|a EBLCP
|b eng
|e pn
|c EBLCP
|d DG1
|d N$T
|d YDXCP
|d CDX
|d DEBSZ
|d OCLCQ
|d N$T
|d OCLCF
|d N$T
|d DEBBG
|d EBLCP
|d OCLCQ
|d RECBK
|d GrThAP
|
066 |
|
|
|c (S
|
020 |
|
|
|a 9781118889886
|q (electronic bk.)
|
020 |
|
|
|a 1118889886
|q (electronic bk.)
|
020 |
|
|
|a 9781118889817
|q (electronic bk.)
|
020 |
|
|
|a 1118889819
|q (electronic bk.)
|
020 |
|
|
|a 9781118889930
|q (electronic bk.)
|
020 |
|
|
|a 1118889932
|q (electronic bk.)
|
029 |
1 |
|
|a DEBBG
|b BV043397768
|
029 |
1 |
|
|a DEBSZ
|b 433541652
|
035 |
|
|
|a (OCoLC)908519975
|
050 |
|
4 |
|a QD39.3.E46
|
072 |
|
7 |
|a SCI
|x 013020
|2 bisacsh
|
082 |
0 |
4 |
|a 542.8/5
|2 23
|
049 |
|
|
|a MAIN
|
245 |
0 |
0 |
|a Reviews in computational chemistry.
|n Volume 28 /
|c edited by Abby L. Parrill, Kenny B. Lipkowitz.
|
264 |
|
1 |
|a Hoboken, NJ :
|b Wiley,
|c 2015.
|
300 |
|
|
|a 1 online resource (570 pages).
|
336 |
|
|
|a text
|b txt
|2 rdacontent
|
337 |
|
|
|a computer
|b c
|2 rdamedia
|
338 |
|
|
|a online resource
|b cr
|2 rdacarrier
|
490 |
0 |
|
|a Reviews in Computational Chemistry
|
588 |
0 |
|
|a Print version record.
|
505 |
0 |
|
|6 880-01
|a Cover; Title Page; Copyright; Contents; Preface; List of Contributors; Contributors to Previous Volumes; Chapter 1 Free-Energy Calculations with Metadynamics: Theory and Practice; Introduction; Molecular Dynamics and Free-Energy Estimation; Molecular Dynamics; Free-Energy Landscapes; A Toy Model: Alanine Dipeptide; Biased Sampling; Adaptive Biasing with Metadynamics; Reweighting; Well-Tempered Metadynamics; Reweighting; Metadynamics How-To; The Choice of the CV(s); The Width of the Deposited Gaussian Potential; The Deposition Rate of the Gaussian Potential.
|
505 |
8 |
|
|a Chapter 3 Modeling Protein Folding PathwaysIntroduction; Outline of this Chapter; Protein Simulation Methodology; Force Fields, Models and Solvation Approaches; Unfolding: The Reverse of Folding; Elevated Temperature Unfolding Simulations; Biological Relevance of Forced Unfolding; Biased or Restrained MD; Characterizing Different States; Protein Folding and Refolding; Folding in Families; Conclusions and Outlook; Acknowledgment; References; Chapter 4 Assessing Structural Predictions of Protein-Protein Recognition: The CAPRI Experiment; Introduction; Protein-Protein Docking.
|
505 |
8 |
|
|a A Short History of Protein-Protein DockingMajor Current Algorithms; The CAPRI Experiment; Why Do Blind Predictions?; Organizing CAPRI; The CAPRI Targets; Creating a Community; Assessing Docking Predictions; The CAPRI Evaluation Procedure; A Survey of the Results of 12 Years of Blind Predictions on 45 Targets; Recent Developments in Modeling Protein-Protein Interaction; Modeling Multicomponent Assemblies. The Multiscale Approach; Genome-Wide Modeling of Protein-Protein Interaction; Engineering Interactions and Predicting Affinity; Conclusion; Acknowledgments; References.
|
504 |
|
|
|a ReferencesChapter 2 Polarizable Force Fields for Biomolecular Modeling; Introduction; Modeling Polarization Effects; Induced Dipole Models; Classic Drude Oscillators; Fluctuating Charges; Recent Developments; AMOEBA; SIBFA; NEMO; CHARMM-Drude; CHARMM-FQ; X-Pol; PFF; Applications; Water Simulations; Ion Solvation; Small Molecules; Proteins; Lipids; Continuum Solvents for Polarizable Biomolecular Solutes; Macromolecular X-ray Crystallography Refinement; Prediction of Organic Crystal Structure, Thermodynamics, and Solubility; Summary; Acknowledgment; References.
|
500 |
|
|
|a Chapter 5 Kinetic Monte Carlo Simulation of Electrochemical Systems.
|
520 |
|
|
|a The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered around molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 28 include: Free-energy Calculations with Metadynamics Polarizable Force Fields for Biomolecular Modeling Modeling Protei.
|
650 |
|
0 |
|a Chemistry
|x Data processing.
|
650 |
|
4 |
|a Chemistry
|x Data processing.
|
650 |
|
4 |
|a Chemistry
|x Mathematics.
|
650 |
|
4 |
|a Chemistry
|x Mathematics
|v Periodicals.
|
650 |
|
7 |
|a SCIENCE
|x Chemistry
|x Clinical.
|2 bisacsh
|
650 |
|
7 |
|a Chemistry
|x Data processing.
|2 fast
|0 (OCoLC)fst00853366
|
655 |
|
4 |
|a Electronic books.
|
700 |
1 |
|
|a Parrill, Abby L.,
|e editor.
|
700 |
1 |
|
|a Lipkowitz, Kenny B.,
|e editor.
|
776 |
0 |
8 |
|i Print version:
|a Parrill, Abby L.
|t Reviews in Computational Chemistry, Volume 28.
|d Hoboken : Wiley, ©2015
|z 9781118407776
|
856 |
4 |
0 |
|u https://doi.org/10.1002/9781118889886
|z Full Text via HEAL-Link
|
994 |
|
|
|a 92
|b DG1
|