Molecular Modeling

Abstract

Molecular Modeling: From Virtual Tools to Real Problems Reliability of X-Ray Crystallographic Structures 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 Modeling Biologically Relevant Peptides Using Circular Dichroism with Synchrotron Radiation, and High Temperature Molecular Dynamics Protein Secondary Structure Determination Using Vibrational Circular Dichroism Global Secondary Structure Analysis of Proteins in Solution by Resolution Enhanced Deconvolution Fourier Transform Infrared Spectroscopy in Water Molecular Modeling of Apolipoprotein A-I Using a Template Derived from the Crystal Structure of Apolipophorin III Testing an FTIR-Consistent Model of the Soluble Domain of Human Tissue Factor Computer-Generated Working Models of *a-Crystallin Subunits and Their Complex The Three-Dimension Energy-Minimized Model of the Human Type II Smith Collagen Microfibril Calculations of Association Free Energies: Separation of Electrostatic and Hydrophobic Contributions Structure-Function Analysis of Amino Acid Substitution in Proteins Comparison of Spiral Structures in Wheat High-Molecular-Weight Glutenin Subunits and Elastin by Molecular Modeling Modeling Biological Pathways: A Discrete Event Systems Approach Inhibitor Induced Structural Changes in Serine Proteases Monitored by FTIR Spectroscopy Spectroscopy and Molecular Modeling of Electrochemically Active Films of Myoglobin and Didodecyldimethylammonium Bromide Molecular Dynamics and NMR Studies of Concentrated Electrolytes and Dipoles in Water Molecular Dynamics and Multinuclear Magnetic Resonance Studies of Zwitterions and Proteins in Concentrated Solutions NMR and Molecular Modeling Evidence for the Entrapment of Water in a Simple Carbohydrate Complex Structure-Serologic Relationships of the Immunodominant Site of Foot-and-Mouth Disease Virus A Predicted Energy Minimized *asl-Casein Working Model Three-Dimensional Molecular Modeling of Bovine Caseins: An Energy Minimized Submicelle Structure Molecular Dynamics of Salt Interactions with Peptides, Fibrous Proteins and Casein Application of a Probabilistic Approach to the NMR-Based Determination of Accurate Local Conformation and 3D-Structure of Proteins in Solution Structural Elements Involved in the Allosteric Switch in Mammalian Pyruvate Kinase Representing Biochemistry for Modeling Organisms