Molecular Modeling

From Virtual Tools to Real Problems

Edited by Thomas F. Kumosinski and Michael N. Liebman

American Chemical Society

Molecular Modeling

From Virtual Tools to Real Problems

Edited by Thomas F. Kumosinski and Michael N. Liebman

American Chemical Society

Description

Provides comprehensive theoretical and experimental methods for molecular modelling of bioactive systems. Includes a comprehensive review of the scope and utility of the past and present broad array of molecular modelling techniques. Provides detailed experimental studies to be used in conjunction with molecular modelling to develop structure-function relationships. Examines the forces involved in protein structure and the interaction of these forces with cosolutes biological and industrial interest.

Molecular Modeling

From Virtual Tools to Real Problems

Edited by Thomas F. Kumosinski and Michael N. Liebman

American Chemical Society

ACS Symposium Series

Molecular Modeling: From Virtual Tools to Real Problems, M.N. Liebman
Reliability of X-Ray Crystallographic Structures, R. Bott
Determining the Solution Conformation of Receptor-Bound Ligands by NMR: A Transferred Nuclear Overhauser Effect Study of the Peptidyl Prolyl Cis-Trans Isomerase Cyclophilin and a Model Substrate, L.T. Kakalis and I.M. Armitage
Modeling Biologically Relevant Peptides Using Circular Dichroism with Synchrotron Radiation, and High Temperature Molecular Dynamics, L. L. France, P.G. Piatti, I. Toth, J.F. E. Newman, and F. Brown
Protein Secondary Structure Determination Using Vibrational Circular Dichroism, T. A. Keiderling, P. Pancoska, V. Baumruk , M. Urbanova, V.P. Gupta, R.K. Dukor, D. Huo
Global Secondary Structure Analysis of Proteins in Solution by Resolution Enhanced Deconvolution Fourier Transform Infrared Spectroscopy in Water, T. F. Kumosinski and J.J. Unruh
Molecular Modeling of Apolipoprotein A-I Using a Template Derived from the Crystal Structure of Apolipophorin III, E.M. Brown, T.F. Kumosinski, H.M. Farrell, Jr.
Testing an FTIR-Consistent Model of the Soluble Domain of Human Tissue Factor, J.B. A. Ross, C.A. Hasselbacher, T.F. Kumosinski, G. King, T.M. Laue, A. Guha, Y. Nemerson, W.H. Konigsberg, E. Rusinova, E. Waxman
Computer-Generated Working Models of α-Crystallin Subunits and Their Complex, P.N. Farnsworth, T.F. Kumosinski, G. King, B. Groth-Vasselli
The Three-Dimension Energy-Minimized Model of the Human Type II "Smith" Collagen Microfibril, J. M. Chen and A. Sheldon
Calculations of Association Free Energies: Separation of Electrostatic and Hydrophobic Contributions, G. King and R. A. Barford
Structure-Function Analysis of Amino Acid Substitution in Proteins, .N.G. Jiwani and M.N. Liebman
Comparison of Spiral Structures in Wheat High-Molecular-Weight Glutenin Subunits and Elastin by Molecular Modeling, D.D. Kasarda, G. King, and T.F. Kumosinski
Modeling Biological Pathways: A Discrete Event Systems Approach, V. N. Reddy, M. L. Mavrovouniotis, and M.N. Liebman
Inhibitor Induced Structural Changes in Serine Proteases Monitored by FTIR Spectroscopy, R.K. Dukor and M.N. Liebman
Spectroscopy and Molecular Modeling of Electrochemically Active Films of Myoglobin and Didodecyldimethylammonium Bromide, J.F. Rusling, A.-E. F. Nassar, and T.F. Kumosinski
Molecular Dynamics and NMR Studies of Concentrated Electrolytes and Dipoles in Water, I.C. Baianu, E.M. Ozu, T.C. Wei and T.F. Kumosinski
Molecular Dynamics and Multinuclear Magnetic Resonance Studies of Zwitterions and Proteins in Concentrated Solutions, I.C. Baianu, E.M. Ozu, T.C. Wei, and T.F. Kumosinski
NMR and Molecular Modeling Evidence for the Entrapment of Water in a Simple Carbohydrate Complex, P. Irwin, G. King, T. Kumosinski, P. Pieffer, J. Klein, and L. Doner
Structure-Serologic Relationships of the Immunodominant Site of Foot-and-Mouth Disease Virus, F. Brown, P.G. Piatti, I. Toth, and J.F. E. Newman
A Predicted Energy Minimized αsl-Casein Working Model, T.F. Kumosinski, E. M. Brown, and H.M. Farrell, Jr.
Three-Dimensional Molecular Modeling of Bovine Caseins: An Energy Minimized Submicelle Structure, H.M. Farrell, Jr., T.F. Kumosinski, and G. King
Molecular Dynamics of Salt Interactions with Peptides, Fibrous Proteins and Casein, T. F. Kumosinski and J.J. Unruh
Application of a Probabilistic Approach to the NMR-Based Determination of Accurate Local Conformation and 3D-Structure of Proteins in Solution, L. Kar, S. A. Sherman, and M.E. Johnson
Structural Elements Involved in the Allosteric Switch in Mammalian Pyruvate Kinase, T.G. Consler, M.N. Liebman, and J.C. Lee
Representing Biochemistry for Modeling Organisms, T. Kazic