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Publication search results
found 123 matches
- 1994
- Ruben Abagyan, Maxim Totrov, Dmitry Kuznetsov:
ICM - A New Method for Protein Modeling and Design: Applications to Docking and Strucutre Prediction from the Distorted Native Conformation. J. Comput. Chem. 15(5): 488-506 (1994) - Cristóbal Alhambra, Francisco Javier Luque, Modesto Orozco:
Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials. J. Comput. Chem. 15(1): 12-22 (1994) - Norman L. Allinger, Yi Fan:
Force Field Calculations (MM3) on Glyoxal, Quinones, and Related Compounds. J. Comput. Chem. 15(3): 251-268 (1994) - Norman L. Allinger, Liqun Yan, Kuo-Hsiang Chen:
Molecular Mechanics Calculations (MM2 and MM3) on Enamines and Aniline Derivatives. J. Comput. Chem. 15(12): 1321-1330 (1994) - José Ramón Alvarez-Collado:
Normal Coordinates-Finite Elements Calculation of 3D Vibrational Energy Levels: Hanon-Heiles and Eckart Potentials, H3+ Molecule. J. Comput. Chem. 15(4): 377-384 (1994) - R. Arnaud:
Ab Inition Study of Some CH3OCXYCH2 Radicals: The Influence of Anomeric Effects on Their Strucutre and Their Stability. J. Comput. Chem. 15(12): 1341-1356 (1994) - Gustavo A. Arteca:
Shape Analysis of Hydrogen-Bonded Networks in Solvation Clusters. J. Comput. Chem. 15(6): 633-643 (1994) - Xavier Assfeld, Manuel F. Ruiz-López, J. Gonzalez, Ramón López, José A. Sordo, Tomás L. Sordo Gonzalo:
Theoretical Analysis of the Role of the Solvent on the Reaction on the Reaction Mechanismus: One-Step versus Two-Step Ketene-Imine Cycloaddition. J. Comput. Chem. 15(5): 479-487 (1994) - Margarida Bachs, F. Javier Luque, Modesto Orozco:
Optimization of Solute Cavities and van der Waals Parameters in Ab Initio MST-SCRF Calculations of Neutral Molecules. J. Comput. Chem. 15(4): 446-454 (1994) - Kim K. Baldridge, R. Fine, Arnold T. Hagler:
The Effects of Solvent Screening in Quantum Mechanical Calculations in Protein Systems. J. Comput. Chem. 15(11): 1217-1227 (1994) - Vincenzo Barone, Carlo Adamo:
Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study. J. Comput. Chem. 15(4): 395-404 (1994) - P. Battersby, J. R. Dean, S. M. Hitchen, W. R. Tomlinson, P. M. Myers:
Interaction between Carbon Dioxide and Naphthalene: A Molecular Modeling Approach. J. Comput. Chem. 15(6): 580-587 (1994) - Bernd Beck, Guntram Rauhut, Timothy Clark:
The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials. J. Comput. Chem. 15(10): 1064-1073 (1994) - W. Biemolt, A. P. J. Jansen:
Potential Energy Surfaces for Rh-CO from DFT Calculations. J. Comput. Chem. 15(10): 1053-1063 (1994) - Josep Maria Bofill:
Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures. J. Comput. Chem. 15(1): 1-11 (1994) - Tilman Brodmeier, Ernö Pretsch:
Application of Genetic Algorithms in Molecular Modeling. J. Comput. Chem. 15(6): 588-595 (1994) - Ljubomir J. Buturovic, Temple F. Smith, Sandor Vajda:
Finite-State and Reduced-Parameter Representations of Protein Backbone Conformations. J. Comput. Chem. 15(3): 300-312 (1994) - Z.-L. Cai:
Ab Initio Study of Low-Lying Electronic States of the PF2 Radical. J. Comput. Chem. 15(3): 345-350 (1994) - Xiannong Chen, Libero Bartolotti, Khalid Ishaq, Alexander Tropsha:
Molecular Simulation of Alkyl Boronic Acids: Molecular Mechanics and Solvation Free Energy Calculations. J. Comput. Chem. 15(3): 333-345 (1994) - Michele E. Clamp, P. G. Baker, C. J. Stirling, Andy Brass:
Hybrid Monte Carlo: An Efficient Algorithm for Condensed Matter Simulation. J. Comput. Chem. 15(8): 838-846 (1994) - Brian W. Clare, G. Talukder, Philip J. Jennings, John C. L. Cornish, Glenn T. Hefter:
Effect of Charge on Bond Strength in Hydrogenated Amorphous Silicon. J. Comput. Chem. 15(6): 644-652 (1994) - Alexander A. Cohen, Shimon E. Schatzmiller:
Implementation of Artificial Intelligence for Automatic Drug Design. I. Stepwise Computation of the Interactive Drug-Design Sequence. J. Comput. Chem. 15(12): 1393-1402 (1994) - Hebert F. M. da Costa, David A. Micha:
Atomic Orbital Basis Sets for Molecular Interactions. J. Comput. Chem. 15(6): 653-661 (1994) - Gábor I. Csonka, Miklóklos Erdösy, József Réffy:
Structure of Disiloxane: A Semiempirical and Post-Hartree-Fock Study. J. Comput. Chem. 15(9): 925-936 (1994) - Gábor I. Csonka, Pal Hencsei:
Ab Initio Molecular Orbital Study of 1-Fluorosilatrane. J. Comput. Chem. 15(4): 385-394 (1994) - Peter L. Cummins, Jill E. Gready:
Thermodynamic Integration Calculations on the Relative Free Energies of Complex Ions in Aqueous Solution: Application to Ligands of Dihydrofolate Reductace. J. Comput. Chem. 15(7): 704-718 (1994) - Carl W. David:
Hydrating Peptides Using a Sprouting Technique. J. Comput. Chem. 15(1): 23-28 (1994) - Carl W. David:
X-PLORing Extrarisomal Peptide Folding during Synthesis. J. Comput. Chem. 15(6): 662-665 (1994) - Stephen E. DeBolt, David A. Pearlman, Peter A. Kollman:
Free Energy Peturbation Calculations on Parallel Computers: Demonstrations of Scalable Linear Speedup. J. Comput. Chem. 15(3): 351-374 (1994) - Philippe Derreumaux, Guihua Zhang, Tamar Schlick, Bernard R. Brooks:
A Truncated Newton Minimizer Adapted for CHARMM and Biomolecular Applications. J. Comput. Chem. 15(5): 532-552 (1994)
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