Volume 15,
Number 1,
January 1994
- Josep Maria Bofill:
Updated Hessian Matrix and the Restricted Step Method for Locating Transition Structures.
1-11 BibTeX
- Cristóbal Alhambra, Francisco Javier Luque, Modesto Orozco:
Comparison of NDDO and Quasi-Ab Initio Approaches to Compute Semiempirical Molecular Electrostatic Potentials.
12-22 BibTeX
- Carl W. David:
Hydrating Peptides Using a Sprouting Technique.
23-28 BibTeX
- Jiro Shimada, Hiroki Kaneko, Toshikazu Takada:
Performance of Fast Multipole Methods for Calculating Electrostatic Interactions in Biomacromolecular Simulations.
29-43 BibTeX
- William S. Young, Charles L. Brooks III:
Implementation of a Data Parallel, Logical Domain Decomposition Method for Interparticle Interactions in Molecular Dynamics of Structured Molecular Fluids.
44-53 BibTeX
- Zhenghong Zhang, Pawel M. Kozlowski, Ludwik Adamowicz:
Newton-Raphson Optimization of the Explicitly Correlated Gaussian Functions for Calculations of the Ground State of the Helium Atom.
54-60 BibTeX
- Darrin M. York, Lee J. Bartolotti, Thomas A. Darden, Lee G. Pedersen, M. W. Anderson:
Simulations of the Solution Structure of HIV-1 Protease in the Presence and Absence of Bound Zinc.
61-71 BibTeX
- Daniel I. Okunbor, Robert D. Skeel:
Canonical Numerical Methods for Molecular Dynamics Simulations.
72-79 BibTeX
- Charles D. Schwieters, Herschel Rabitz:
Display of the Flow of Energy in Molecules.
80-89 BibTeX
- Takao Furuki, Akihiro Umeda, Minoru Sakurai, Yoshio Inoue, Riiciro Chujo, Kazuaki Harata:
General Parameterization of a Reaction Field Theory Combined with the Boundary Element Method.
90-104 BibTeX
- David A. Pearlman:
Free Energy Derivatives: A New Method for Probing the Convergence Problem in Free Energy Calculations.
105-123 BibTeX
Volume 15,
Number 2,
February 1994
- Ricard Gelabert, Miquel Moreno, José M. Lluch:
Applicability of the WKB Method in Asymmetric Double Wells with Degenerate and Nondegenerate Minima.
125-131 BibTeX
- Rudolf Janoschek, Walter M. F. Fabian, Gert Kollenz, C. Oliver Kappe:
Conformation and Reactivity of a-Oxo-Ketenes: Ab Initio and Semiempirical /AM1, PM3) Calculations.
132-143 BibTeX
- Joaquim José Soares Neto:
Parallel Algorithm for Calculating Ro-Vibrational States of Diatomic Molecules.
144-148 BibTeX
- Ching-Lung Lin, Robert H. Wood:
Free Energy of Solvation of a Small Lennard-Jones Particle.
149-154 BibTeX
- Mark J. Forster, Barbara Mulloy:
Rationalizing Nuclear Overhauser Efect Data for Compounds Adopting Multiple-Solution Conformations.
155-161 BibTeX
- J. R. Maple, Ming-Jing Hwang, Thomas P. Stockfisch, Uri Dinur, M. Waldman, Carl S. Ewig, Arnold T. Hagler:
Derication of Class II Force Fields. I. Methology and Quantum Force Field for the Alkyl Functional Group and Alkane Molecules.
162-182 BibTeX
- Jesús Rodríguez:
Semiempirical Study of Compounds with Intramolecular O-H--O Hydrogen Bonds. II. Further Verification of a Modified MNDO Method.
183-189 BibTeX
- Arun Mlhotra, Robert K.-Z. Tan, Stephen C. Harvey:
Utilization of Shape Data in Molecular Mechanics Using a Potential Based on Sherical Harmonic Surfaces.
190-199 BibTeX
- Bringze Wang, George P. Ford:
Atomic Charges Derived from a Fast and Accurate Method for Electrostatic Potentials Based on Modified AM1 Calculations.
200-207 BibTeX
- Barry J. Hardy, Richard W. Pastor:
Conformational Sampling of Hydrocarbon and Lipid Chains in an Orienting Potential.
208-226 BibTeX
- William Glunt, Thomas L. Hayden, Marcos Raydan:
Preconditioners for Distance Matrix Algorithms.
227-232 BibTeX
- Andrew R. Leach, Richard A. Lewis:
A Ring-Bracing Approach to Computer-Assisted Ligand Design.
233-240 BibTeX
- Lawrence M. Pratt, C. C. Chu:
Computational Study of the Hydrolysis of Degradable Polysaccharide Biomaterials: Subtituent Effects on the Hydrolytic Mechanism.
241-248 BibTeX
Volume 15,
Number 3,
March 1994
- Norman L. Allinger, Yi Fan:
Force Field Calculations (MM3) on Glyoxal, Quinones, and Related Compounds.
251-268 BibTeX
- Vincent Théry, Daniel Rinaldi, Jean-Louis Rivail, Bernard Maigret, György G. Ferenczy:
Quantum Mechanical Computations on Very Large Molecular Systems: The Local Self-Consistent Field Method.
269-282 BibTeX
- Ruifeng Liu, Norman L. Allinger:
Molecular Mechanics (MM3) Calculations on Alkyl Radicals.
283-299 BibTeX
- Ljubomir J. Buturovic, Temple F. Smith, Sandor Vajda:
Finite-State and Reduced-Parameter Representations of Protein Backbone Conformations.
300-312 BibTeX
- Anibal Sierraalta, Fernando Ruette:
A Comarative Study of Effective Core Potential and Full-Electron Calculations in Mo Compounds. I. An ANalysis of Topological Properties of Bond Charge Distribution.
313-321 BibTeX
- Andrea Dorigo, Paul von Ragué Schleyer, Pavel Hobza:
The Structures of LiNC, NaNC, and KNC: Potential Energy Surface for the Orbiting Motion of the Metal Cation around the CN Group.
322-332 BibTeX
- Xiannong Chen, Libero Bartolotti, Khalid Ishaq, Alexander Tropsha:
Molecular Simulation of Alkyl Boronic Acids: Molecular Mechanics and Solvation Free Energy Calculations.
333-345 BibTeX
- Z.-L. Cai:
Ab Initio Study of Low-Lying Electronic States of the PF2 Radical.
345-350 BibTeX
- Stephen E. DeBolt, David A. Pearlman, Peter A. Kollman:
Free Energy Peturbation Calculations on Parallel Computers: Demonstrations of Scalable Linear Speedup.
351-374 BibTeX
Volume 15,
Number 4,
April 1994
- José Ramón Alvarez-Collado:
Normal Coordinates-Finite Elements Calculation of 3D Vibrational Energy Levels: Hanon-Heiles and Eckart Potentials, H3+ Molecule.
377-384 BibTeX
- Gábor I. Csonka, Pal Hencsei:
Ab Initio Molecular Orbital Study of 1-Fluorosilatrane.
385-394 BibTeX
- Vincenzo Barone, Carlo Adamo:
Modulation of Intramolecular Proton Transfer by Electronic Excitation and Environment: 2-Pyridone as a Case Study.
395-404 BibTeX
- Francisco Javier Ramírez, Víctor Hernández, Juan Teodomiro López Navarrete:
Transferable Semiempirical Quadratic Force Fields: The Case of Polythiophene and Shorter Oligomers.
405-423 BibTeX
- Stefan Grimme:
MRD-CI Studies of Vertical Excitation Energies of Unsaturated Hydrocarbon Molecules.
424-432 BibTeX
- Mahmoud Ghomi, Jean-Marc Victor, Charles Henriet:
Monte Carlo Simulations on Short Single-Stranded Oligonucleotides. I. Application to RNA Trimers.
433-445 BibTeX
- 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.
446-454 BibTeX
- Berta Fernández, Miguel A. Ríos:
Parametrization of a Force Field for Studying Some Beta Lactams.
455-465 BibTeX
- Lorenzo Pisani, Enrico Clementi:
Relativistic Dirac-Fock Calculations for Closed-Shell Molecules.
466-474 BibTeX
Volume 15,
Number 5,
May 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.
479-487 BibTeX
- 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.
488-506 BibTeX
- Michel Petitjean:
On the Analytical Calculation o van der Waals Surfaces and Volumes: Some Numerical Aspects.
507-523 BibTeX
- Ulrich Sternberg, Fran-Thomas Koch, Margit Möllhoff:
New Approach to the Semiempirical Calcualtion of Atomic Charges for Polypeptides and Large Molecular Systems.
524-531 BibTeX
- Philippe Derreumaux, Guhua Zhang, Tamar Schlick, Bernard R. Brooks:
A Truncated Newton Minimizer Adapted for CHARMM and Biomolecular Applications.
532-552 BibTeX
- Jan Florián, Steve Scheiner:
Variation of Atomic Charges during Proton Transfer in Hydrogen Bonds.
553-560 BibTeX
- Alfred D. French, Michael K. Dowd:
Analysis of the Ring-Form Tautomers of Psicose with MM3(92).
561-570 BibTeX
Volume 15,
Number 6,
June 1994
- Olav Vahtras, Hans Jorgen Aa. Jensen:
Direct One-Index Transformations in Multiconfiguration Response Calculations.
573-579 BibTeX
- P. Battersby, J. R. Dean, S. M. Hitchen, W. R. Tomlinson, P. M. Myers:
Interaction between Carbon Dioxide and Naphthalene: A Molecular Modeling Approach.
580-587 BibTeX
- Tilman Brodmeier, Ernö Pretsch:
Application of Genetic Algorithms in Molecular Modeling.
588-595 BibTeX
- Ahmed M. El-Nahas, Paul von Ragué Schleyer:
Structures and Stabilization Energies of Methyl Anions with Main Group Stubstituens from the First Five Periods.
596-627 BibTeX
- Juan C. Meza, Mónica L. Martinez:
Direct Search for the Molecular Conformation Problem.
627-632 BibTeX
- Gustavo A. Arteca:
Shape Analysis of Hydrogen-Bonded Networks in Solvation Clusters.
633-643 BibTeX
- 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.
644-652 BibTeX
- Hebert F. M. da Costa, David A. Micha:
Atomic Orbital Basis Sets for Molecular Interactions.
653-661 BibTeX
- Carl W. David:
X-PLORing Extrarisomal Peptide Folding during Synthesis.
662-665 BibTeX
Volume 15,
Number 7,
July 1994
- Peter J. Steinbach, Bernard R. Brooks:
New Spherical-Cutoff Methods for Long-Range Forces in Macromolecular Simulation.
667-683 BibTeX
- Shuzo Yoshioki:
Internal Dynamics of a Global Protein under External Force Field.
684-703 BibTeX
- 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.
704-718 BibTeX
- Donald E. Williams:
Failure of Net Atomic Charge Models to Represent the van der Waals Envelope Electric Potential of n-Alkanes.
719-732 BibTeX
- Steven L. Dixon, Peter C. Jurs:
Fast Geometry Optimization Using a Modifed Extended Hückel Method: Results for Molecules Containing H, C, N, O, and F.
733-746 BibTeX
- Alexander V. Mitin:
Iterative Methods for the Calculation of a Few of the Lowest Eigenvalues and Corresponding Eigenvectors of the AX = Lamda BX Equation with Real Symmetric Matrices of Large Dimension.
747-751 BibTeX
- H. Sun:
Force Field for Computation of Conformational Energies, Structures, and Vibrational Frequencies of Aromatic Polyesters.
752-768 BibTeX
- Fanbing Li, Weili Cui, Norman L. Allinger:
Expanding Molecular Dynamics Simulations to the NMR Time Scale. I. Studies of Conformational Interconversions of 1, 1-Difluoro-4.4-Dimethylcycloheptane Using MM3-MD.
769-781 BibTeX
- Jesús R. Flores, P. Redondo:
High-Precision Atomic Computations from Finite Element Techniques: Second-Order Correlation Energeis for Be, Ca, Sr, Cd, Yb, and Hg.
782-790 BibTeX
Volume 15,
Number 8,
August 1994
- Wolf-Dietrich Ihlenfeldt, Johann Gasteiger:
Hash Codes for the Indentification and Classification of Molecular Structure Elements.
793-813 BibTeX
- Ian J. Palmer, Janos Ladik:
New Implementation of a Program to Calculate Correlated Band Structures of Polymers: An Application to the Band Strucutre of Polyparaphenylene (PPP).
814-819 BibTeX
- Jean-François Gibrat, Jean Garnier, Nobuhiro Go:
Normal Mode Analysis of Oligomeric Proteins: Reduction of the Memory Requirement by Consideration of Rigid Geomertry and Molecular Symmetry.
820-837 BibTeX
- Michele E. Clamp, P. G. Baker, C. J. Stirling, A. Brass:
Hybrid Monte Carlo: An Efficient Algorithm for Condensed Matter Simulation.
838-846 BibTeX
- F. Javier Luque, Margarida Bachs, Modesto Orozco:
An Optimized AM1/MST Method for the MST-SCRF Representation of Solvated Systems.
847-857 BibTeX
- Taihin Zhou, Aimin Liu:
Study of Localized Molecular Orbitals Using Group Theory Methods and Its Approach to the Many-Electron Correlation Problem. IV. The Symmetry-Adaptation of Many-Center Integrals and Hamiltonian Matrix Elements in MCSCF Calculations.
858-865 BibTeX
- Guyan Liang, J. Phillip Bowen, James A. Bentley:
Molecular Mechanics (MM3) Parameterization of Hydroxylamine and Methyl Derivatives.
866-874 BibTeX
- Ann M. Schmiedekamp, Igor A. Topol, Stanley K. Burt, Holy Razafinjanahary, Henry Chemette, Timothy Pfalzgraff, Christopher J. Michejda:
Triazene Proton Affinities: A Comparison between Density Functional, Hartree-Fock, and Post-Hartree-Fock Methods.
875-892 BibTeX
- Zhenghong Zhang, Ludwik Adamowicz:
Explicitly Correlated Gaussian Functions with r2n, 12 Factors for Calculations of the Ground State of the Helium Atom.
893-898 BibTeX
- Peter S. Shenkin, D. Quentin McDonald:
Cluster Analysis of Molecular Conformations.
899-916 BibTeX
Volume 15,
Number 9,
September 1994
- Uri Dinur, Arnold T. Hagler:
On the FUnctional Representation of Bond Energy Functions.
919-924 BibTeX
- Gábor I. Csonka, Miklóklos Erdösy, József Réffy:
Structure of Disiloxane: A Semiempirical and Post-Hartree-Fock Study.
925-936 BibTeX
- Ludek Matyska, Jaroslav Koca:
D-CICADA : A Software for Confromational PES Elucidation on Network of Workstations.
937-946 BibTeX
- Roberta Susnow, Clarence Schutt, Herschel Rabitz, Shankar Subramaniam:
Conformational Study of Dipeptides: A Sensitivity Analysis Approach.
947-962 BibTeX
- Roberta Susnow, Clarence Schutt, Herschel Rabitz:
Principal Component Analysis of Dipeptides.
963-980 BibTeX
- R. Santamaria, A. Vázquez:
Structural and Electronic Property Changes of the Nucleic Acid Bases upon Base Pair Formation.
981-996 BibTeX
- Niels Grønbech-Jensen, Sebastian Doniach:
Long Time Overdamped Langevin Dynamics of Molecular Chains.
997-1012 BibTeX
- Yasuyuki Kurita, Chiyozo Takayama, Shizuya Tanaka:
Decomposition Analysis of the Intermolecular Interaction Energies in Thw pi-pi Stacking Complexes: Quinhydrone and N, N, N, N-Tetramethyl-p-Diaminobenzene-Chloranil Complex.
1013-1018 BibTeX
- Timothy M. Glennon, Ya-Jun Zheng, Scott M. Le Grand, Brad A. Shutzberg, Kenneth M. Merz Jr.:
A Force Field for Monosaccharides and (1->4) Linked Polysaccharides.
1019-1040 BibTeX
- Gilles Klopman, Dan Fercu:
Application of the Multple Computer Automated Structure Evaluation Methodology to a Qantitative Structure-Activity Relationship Study of Acidity.
1041-1050 BibTeX
Volume 15,
Number 10,
October 1994
- W. Biemolt, A. P. J. Jansen:
Potential Energy Surfaces for Rh-CO from DFT Calculations.
1053-1063 BibTeX
- Bernd Beck, Guntram Rauhut, Timothy Clark:
The Natural Atomic Orbital Point Charge Model for PM3: Multipole Moments and Molecular Electrostatic Potentials.
1064-1073 BibTeX
- Roberta Susnow, Nancie Senko, Timothy Ocain:
Conformational Sensitivity Analysis of FKBP-FK506/ Rapamycin Complexes.
1074-1090 BibTeX
- Jean M. J. Tronchet, Istvan Komaromi:
Conformation Energy around the N(sp3) - O Single Bond.
1091-1104 BibTeX
- Maxim Totrov, Ruben Abagyan:
Efficient Parallelization of the Energy, Surface, and Dericative Calculations for Internal Coordinate Mechanics.
1105-1112 BibTeX
- Jordi Mestres, Miquel Solà, Miquel Duran, Ramon Carbó:
On the Calculation of Ab Initio Quantum Molecular Similarities for Large Systems: Fitting the Electron Density.
1113-1120 BibTeX
- Alexander J. Pertsin, Jutta Hahn, Hans P. Grossmann:
Incorporation of Bond-Length Constraints in Monte Carlo Simulations of Cyclic and Linear Molecules: Conformational Sampling for Cyclic Alkanes as Test Systems.
1121-1126 BibTeX
- Juan-Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón:
GEPOL: An Improved Description of Molecular Surfaces. III. A New Algorithm for the Computation of a Silvent- Excluding Surface.
1127-1139 BibTeX
- Alain Dominique Gorse, Michel Pesquer:
The Use of Fraga's Potential with AMI Atomic Point Charges in the Evaluation of Spectral Shifts: Application to TICT Molecules.
1139-1150 BibTeX
- Uwe Versteeg, Wolfram Koch:
The Valence Isomers of (CH)8 and (SiH)8: An Ab Inition MO Study.
1151-1162 BibTeX
- Brian K. Schmitz, William B. Euler:
A Computaional Study of Azine, Azoethene, and Diimine Linkages.
1163-1175 BibTeX
- Brian T. Luke:
Stable Conformations of CH3CH2OCH2CH2OH: A Comparison of Theoretical Methods.
1176-1185 BibTeX
Volume 15,
Number 11,
November 1994
- Richard J. Wheatley, John B. O. Mitchell:
Gaussian Multipoles in Practice: Electrostatic Energeis for Intermolecular Potentials.
1187-1198 BibTeX
- Frank Jensen:
Transition Structure Modeling by Intersecting Potetntial Energy Surfaces.
1199-1216 BibTeX
- Kim Baldridge, R. Fine, Arnold T. Hagler:
The Effects of Solvent Screening in Quantum Mechanical Calculations in Protein Systems.
1217-1227 BibTeX
- Peter I. Nagy, Joseph E. Bitar, Douglas A. Smith:
Comparison of the Molecular Mechanics+Generalized Born/Surface Area and the Ab Initio+Monte Carlo Simulation Methods in Estimating Conformational Equilibria in Aqueous Solution.
1228-1240 BibTeX
- B. G. Rao, M. A. Murcko:
Recersed Stereochemical Preference in Binding of Ro31-8959 to HIV-1 Proteinase: A Free Energy Perturbation Analysis.
1241-1253 BibTeX
- Mangalya Kar, Terry G. Lenz, John D. Vaughan:
Thermodynamic Molecular Mechanics Force Field: Modified QCFF Program.
1254-1265 BibTeX
- Raúl E. Valdés-Pérez:
Algorithm to Infer the Strucutres of Molecular Formulas within a Reaction Pathway.
1266-1278 BibTeX
- Junichi Higo, Mariko Yamaki, Michiru Hogyoku, Takuya Takahashi, Shigeru Endo, Kuniaki Nagayama:
Stability of Two-Dimensional Crystalline Aggregates of a PRotein Studied by Molecular Dynamics.
1278-1290 BibTeX
- Fransiska S. Ganda-Kesuma, Kenneth J. Miller:
Linear Dependency in the Refinement of Force Constants with the Jacobian Method.
1291-1301 BibTeX
- Frank Guarnieri, W. Clark Still:
A Rapidly Convergent Simulation Method: Mixed Monte Carlo/Stochastic Dynamics.
1302-1310 BibTeX
- Haiyan Liu, Yunyu Shi:
Combined Molecular Mechanical and Quantum Mechanical Potential Study of a Nucleophilic Addition Reaction in Solution.
1311-1318 BibTeX
Volume 15,
Number 12,
December 1994
- Norman L. Allinger, Liqun Yan, Kuo-Hsiang Chen:
Molecular Mechanics Calculations (MM2 and MM3) on Enamines and Aniline Derivatives.
1321-1330 BibTeX
- Andrew E. Torda, Wilfred F. van Gunsteren:
Algorithms for Clustering Molecular Dynamics Confogurations.
1331-1340 BibTeX
- R. Arnaud:
Ab Inition Study of Some CH3OCXYCH2 Radicals: The Influence of Anomeric Effects on Their Strucutre and Their Stability.
1341-1356 BibTeX
- Nathaniel O. J. Malcolm, Joseph J. W. McDouall:
A Variational Biothogonal Valence Bond Method.
1357-1364 BibTeX
- Nathaniel O. J. Malcolm, Joseph J. W. McDouall:
A Variational Biothogonal Valence Bond Descriptions of 1, 3-Dipoles.
1357-1364 BibTeX
- Junichi Higo, Shigeru Endo, Kuniaki Nagayama, Tomoyoshi Ito, Toshiyuki Fukushige, Toshikazu Ebisuzaki, Daiichiro Sugimoto, Hiroo Miyagawa, Kunihiro Kitamura, Junichiro Makino:
Application of a High-Performance, Special-Purpose Computer, GRAPE-2A, to Molecular Dynamics.
1372-1376 BibTeX
- Antony J. Stone, Chong Sze Tong:
Anisotropy of Atom-Atom Repulsions.
1377-1392 BibTeX
- Alexander A. Cohen, Shimon E. Schatzmiller:
Implementation of Artificial Intelligence for Automatic Drug Design. I. Stepwise Computation of the Interactive Drug-Design Sequence.
1393-1402 BibTeX
- Kenneth D. Gibson, Harold A. Scheraga:
A Rapid and Efficient Algorithm for Packing Polypeptide Chains by Energy Minimization.
1403-1413 BibTeX
- Kenneth D. Gibson, Harold A. Scheraga:
An Algorithm for Packing Regular Multistrand Polypeptide Structures by Energy Minimization.
1414-1428 BibTeX
- Marcel L. Verdonk, R. W. Tjerkstra, I. S. Ridder, Jan A. Kanters, Jan Kroon, W. J. M. van der Kemp:
ToBaD: A MEthod for the Estimation of Torsion Barriers from Crystal Structure Data; Conformational Analysis of N, N-Dimethylaniline and Derivatives.
1429-1436 BibTeX
- Lawrence R. Schmitz, Yi Ren Chen:
Heats of Formation of Organic Molecules Calculated from AB Initio Theory and a Group Equivalent Scheme: Alkenes.
1437-1445 BibTeX
- Yi Fan, Norman L. Allinger:
Molecular Mechanics (MM3) Calculations on Azoxy Compounds.
1446-1462 BibTeX
Copyright © Sun May 17 00:07:10 2009
by Michael Ley (ley@uni-trier.de)
