Volume 16, Number 1, January 1995

• 
  Alexandre Varnek, Georges Wipff, A. S. Glebov, D. Feil: An Application of the Miertus-Scrocco-Tomasi Solvation Model in Molecular Mechanics and Dynamics Simulations. 1-19
• 
  Elena L. Coitiño, Jacopo Tomasi, Roberto Cammi: On the Evaluation of the Solvent Polarization Apparent Charges in the Polarizable Contnuum Model: A New Formulation. 20-30
• 
  Rolf Gleiter, Karl-Heinz Pfeifer, Wolfram Koch: Propella[3₄] Prismane and Its Congeners: A MO-Theoretical Study. 31-36
• 
  A. H. de Vries, Piet Th. van Duijnen, A. H. Juffer, J. A. C. Rullmann, J. P. Dijkmann, H. Merenga, B. Theo Thole: Implementation of Reaction Field Methods in Quantum Chemistry Computer Codes. 37-55
• 
  Cornelis J. M. Huige, Cornelis Altona: Force Field Parameters for Sulfates and Sulfamates Based on Ab Initio Calculations: Extensions of AMBER and CHARMm Fields. 56-79
• 
  Michel Petitjean: Geometric Molecular Similarity from Volume-Based Distance Minimization Application to Saxitoxin and Tetrodotoxin. 80-90
• 
  Thomas R. Furlani, Harry F. King: Implemenation of a Parallel Direct SCF Algorithm on Distributed Memory Computers. 91-104
• 
  Juan J. Morales, María J. Nuevo: Path Integral Molecular Dynamics Methods: Application to Neon. 105-112
• 
  Robert V. Stanton, David S. Hartsough, Kenneth M. Merz Jr.: An Examination of a Density Functional/Molecular Mechanical Coupled Potential. 113-128

Volume 16, Number 2 , February 1995

• 
  Luis Fernández Pacios: Atomic Radii Scales and Electron Properties Deduced from the Charge Density. 133-145
• 
  Hans-Joachim Böhm, Stefan Brode: Ab Initio SCF Calculations on Low-Energy Conformers of Cyclohexaglycine. 146-153
• 
  U. Dinur, A. T. Hagler: Geomerty-Dependent Atomic Charges: Methodology and Application to Alkanes, Aldehydes, Ketones, and Amides. 154-170
• 
  Andrew Smellie, Steven L. Teig, Peter Towbin: Poling: Promoting Conformational Variation. 171-187
• 
  Manuel Dauchez, Philippe Derreumaux, Philippe Lagenat, Gérard Vergoten: A Vibrational Molecular Force Field of Model Compounds with Biological Interest. IV. Parameters for the Different Glycosidic Linkages of Oligoaccharides. 188-199
• 
  Xiang Zhexin, Shi Yunyu, Xu Yinwu: Solving the Finite-Difference, Nonlinear, Poisson-Boltzmann Equation under a Linear Approach. 200-206
• 
  Melanie J. M. Pepper, Isaiah Shavitt, Paul von Ragué Schleyer, Mikhail N. Glukhovtsev, Rudolf Janoschek, Martin Quack: Is the Stereomutation of Methane Possible? 207-225
• 
  Y. S. Li, M. C. Wrinn, J. M. Newsam, M. P. Sears: Parallel Implementation of a Mesh-Based Density Functional Electronic Structure Code. 226-234
• 
  Tooru Taga, Kazuhumi Masuda: Monte Carlo Study of Lipid Membranes: Simulation of Diparmitoyl-phosphatidylcholine Bilayers in Gel and Liquid-Crystalline Phases. 235-242
• 
  Allison E. Howard, Piotr Cieplak, Peter A. Kollman: A Molecular Mechanical Model That Reproduces the Relative Energies for Chair and Twist-Boat Conformations of 1, 3-Dioxanes. 243-262

Volume 16, Number 3, March 1995

• 
  Antonio L. Llamas-Saiz, Concepción Foces-Foces, Otilia Mó, Manuel Jañz, Eric Elguero, José Elguero: Geometry of Pyrazole: A Test for Ab Initio Calculations. 163-272
• 
  Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander, Michael Scharf: The Double Cubic Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies. 273-284
• 
  Kenny B. Lipkowitz, Michael A. Peterson: Evaluation of Moment Statistics for Molecular Modeling. 285-295
• 
  Jaroslav Koca, Serge Pérez, Anne Imberty: Conformational Analysis and Flexibility of Carbohydrates Using the CICADA Approach with MM3. 296-310
• 
  Daniel L. Severance, Jonathan W. Essex, William L. Jorgensen: Generalized Alteration of Structure and Parameters: A New Method for Free- Energy Perturbations in Systems Containing Flexible Degrees of Freedom. 311-327
• 
  Shinji Sunada, Nobuhiro Go: Small-Amplitude Protein Conformational Dynamics: Second Order Analytic Relation between Cartesian Coordinates and Dijedral Angles. 328-336
• 
  Michael J. Holst, Faisal Saied: Numerical Solution of t he Nonlinear Poisson-Blotzmann Equation: Developing More Robust and Efficient Methods. 337-364
• 
  Mei-Qing Zhang, Robert D. Skeel: Symplectic Integrators and the Conservation of Angular Momentum. 365-369
• 
  Bo Svensson, Bo Jönsson: An Efficient Simulation Technique for Electrostatic Free Energies with Applications to Azurin. 370-377
• 
  Takao Furuki, Minoru Sakurai, Yoshio Inoue: An Application of the Reaction Field Theory to Hydrated Metal Cations in the Framework of the MNDO, AM1, and OM3 Methods. 378-384
• 
  Ming Wah Wong, Kenneth B. Wiberg, Michael J. Frisch: Ab Initio Calculation of Molar Volumes: Compariso with Experiment and Use in Solvation Models. 365-394

Volume 16, Number 4, April 1995

• 
  Antonio M. Márquez, Michel Dupuis: Parallel Computation of the MP2 Energy on Distributed Memory Computers. 395-404
• 
  Heiko Gerwens, Karl Jug: SINDO1 Study of the Photoreaction of Tetramethylene Sulfone. 405-413
• 
  Bjørn K. Alsberg: Fast, Fuzzy C-Means Clustering of Data Sets with Many Features. 414-421
• 
  Daniel A. Liotard, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar: Improved Methods for Semiempirical Solvation Models. 422-440
• 
  H. Behnejad, A. Maghari, M. Najafi: The Extended Law of Corresponding States and the Intermolecular Potentials for Je-He and Ne-Ne. 441-444
• 
  Jian Shen, Florante A. Quiocho: Calculation of Binding Energy Differences for Receptor-Ligand Systems Using the Poisson-Boltzmann Method. 445-448
• 
  Sung-Eun Yoo, Ok Ja Cha: Prediction of LUMO Energy and Rate Constant by Comparative Molecular Field Analysis(CoMFA). 449-453
• 
  Brock A. Luty, Zelda R. Wasserman, Pieter F. W. Stouten, C. Nicholas Hodge, Martin Zacharias, James Andrew McCammon: A Molecular Mechanics/Grid Method for Evaluation of Ligand-Receptor Interactions. 454-464
• 
  F. Matthias Bickelhaupt, Miquel Solà, Paul von Ragué Schleyer: Theoretical Investigation of the Relative Stabilites of XSSX and X₂SS Isomers (X=F, C1, H, and CH₃. 465-477
• 
  Jeong Hyeok Yoon, Jae Kwang Shin, Mu Shik Jhon: Determination of C- Terminal Structure of Human C-Ha-Ras Oncogenic Protein. 478-485
• 
  Gordon M. Crippen: Intervals and the Deduction of Drug Binding Site Models. 486-500
• 
  David M. Ferguson: Parameterization and Evaluation of a Flexible Water Model. 501-511
• 
  Xiang Zhexin, Shi Yunyu, Xu Yingwu: Calculating the Electric Potential of Macromolecules: A Simple Method for Molecular Surface Triangulation. 512-516
• 
  Tomislav P. Zivkovic, Milan Randic, Douglas J. Klein, Hongyao Zhu, Nenad Trinajstic: Analytical Approach to Very Large Benzenoid Polymers. 517-526

Volume 16, Number 5, May 1995

• 
  H. Bekker, H. J. C. Berendesen, Wilfred F. van Gunsteren: Force and Cirial of Torsional-Angle-Dependent Potentials. 527-533
• 
  Frederico F. Campos, John S. Rollett: The Exponents Method for Calculating Equilibrium Concentrations of Complex Species in Solution. 534-544
• 
  R. Bursi, M. Lankhorst, D. Feil: Uncoupled Hartree-Fock Calculations of the Polarizability and Hyperpolarizabilities of Nitrophenols. 545-562
• 
  Modesto Orozco, Margarida Bachs, F. Javier Luque: Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians. 563-575
• 
  Roland H. Hertwig, Wolfram Koch: On the Accuracy of Density Functionals and Theiro Basis Set Dependence: An Extensive Study on the Main Group Homonuclear Diatomic Molecules Li₂ to Br₂. 576-585
• 
  O. V. Sizova, Victor Ivanovich Baranovski: INDO Parameters for the Elements of the I and II Transition Rows. 586-594
• 
  Jan L. M. Dillen: An Empirical Force Field I. Alkanes. 595-609
• 
  Jan L. M. Dillen: An Empirical Force Field II. Crystalline Alkanes. 610-619
• 
  Per-Ola Norrby, Kenneth Wärnmark, Björn Âkermark, Christina Moberg: Unusual Conformational-Determining Interactions in Oxymethylpyridines: An Ab Initio Study and an Improved Method for Refining Molecular Mechanics Parameters. 620-627
• 
  David J. Willock, Sally L. Price, Maurice Leslie, C. Richard A. Catlow: The Relaxation of Molecular Crystal Structures Using a Distributed Multipole Electrostatic Model. 628-647
• 
  Frank Guarnieri, Stephen R. Wilson: Conformational Memories and a Simulated Annealing Program That Learns: Application to LTB₄. 648-653
• 
  Dariush Habibollahzadeh, M. Edward Grice, Monica C. Concha, Jane S. Murray, Peter Politzer: Nonlocal Density Functional Calculation of Gas Phase Heats of Formation. 654-658

Volume 16, Number 6, June 1995

• 
  María Isabel Menéndez Rodríguez, Dimas Suárez, José A. Sordo, Tomás Luis Sordo: Theoretical Study of the Gas-Phase Addition of HF and HCI to Ethylene: Analysis of the Catalytic Action of Dimeric Halides. 659-666
• 
  Henry A. Gabb, R. Lavery, C. Prévost: Efficient Conformational Space Samling for Nucleosides Using Internal Coordinat Monte Carlo Simulations and a Modified Furanose Description. 6667-680
• 
  Enrico O. Purisima, Shahul H. Nilar: A Samle Yet Accurate Boundary Element Method for Contituum Dielectric Calculations. 681-689
• 
  Benoît Roux, Martin Karplus: Potential Energy Function for Cation-Peptide Interactions: An Ab Initio Study. 690-704
• 
  Weida Tong, Valerian T. D'Souza: The Role of the Carboxylate Ion in Models of Acyl-Chymotrypsin. 705-714
• 
  William S. Young, Charles L. Brooks III: Dynamic Load Balancing Algorithms for Replicated Data Molecular Dynamics. 715-722
• 
  Mounzer Dagher, Mounif Kobersi, Hafez Kobeissi: The True Diatomic Potential as a Perturbed Morse Function. 723-728
• 
  Jordi Mesters, Gustavo E. Scuseria: Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems. 729-742
• 
  Tony You, Donald Bashford: An Analytical Algorithm for the Rapid Determination of the Solvent Accessibility of Points in a Three-Dimensional Lattice around a Solute Molecule. 743-757
• 
  Gustaveo E. Lopéz: The Electronic Strucure of Weakley Bound Systems. I. Rare-Gas Bimolecular Cations. 758-767
• 
  Gustaveo E. Lopéz: The Electronic Strucure of Weakley Bound Systems. II. NeX⁺ and ArX⁺ (X=H₂O, HCI, and HF) Bimolecular Cations. 768-776
• 
  James P. Ritchie, Ann S. Compenhaver: Comparison of Potential-Derived Charge and Atomic Multipole Models in Calculating Electrostatic Potentials and Energies of Some Muleic Acid Bases and Pairs. 777-790

Volume 16, Number 7, July 1995

• 
  Michael J. Dudek, Jay W. Ponder: Accurate Modeling of the Intramolecular Electrostaric Energy of Proteins. 791-816
• 
  Valentin Gogonea, Eihi Osawa: An Improved Algorithm for the Analystical Computation of Solvent-Excluded Volume. The Treatment of Singulatities in Solvent-Accessible Surface Area and Volume Functions. 817-842
• 
  Nohad Gresh, Walter J. Stewens, Morris Krauss: Mono- and Poly- Ligated Complexes of Zn²⁺: An Ab Initio Analysis of the Metal-Ligand Interaction Energy. 843-855
• 
  Nohad Gresh: Energetics of Zn²⁺ Binding to a Series of Biologically Relecant Ligands: A Molecular Mechanics Investigation Grounded on Ab Initio Self-Consistent Field Supermolecular Computations. 856-882
• 
  Congxin Liang, Liqun Yan, Jörg-Rüdiger Hill, Carl S. Ewig, Terry R. Stouch, Arnold T. Hagler: Force Field Studies of Cholesterol and Chelesteryl Acetate Crystals and Cholesterol-Cholesterol Intermolecular Interactions. 883-897
• 
  Ranganathan Bharadwaj, Andresas Windemuth, S. Sriharan, Barry Honig, Antony Nocholls: A Fast Multipole Boundary Element Method for Molecular Electrostatics: An Optimal Approach for Large Systems. 898-913
• 
  Joep Aerts: An Improved Molecular Modeling Method for the Prediction of Enantioselectivity. 914-922

Volume 16, Number 8, August 1995

• 
  Thomas H. Fischer, Wesley P. Petersen, Hans Peter Lüthi: A New Optimization Technique for Artificial Neural Networks Applied to Prediction of Force Constants of Large Molecules. 923-936
• 
  Uwe Koch, Ernst Egent: An Improbed Description of the Molecular Charge Density in Force Fields with Atomic Multipole Moments. 937-944
• 
  P. C. Chen: The Molecular Structures and the Absorption Maxima of the H-Chromophores of t he Indigoid Dyes. 945-950
• 
  Jonathan W. Essex, William L. Jorgensen: An Empirical Boundary Potential for Water Droplet Simulations. 951-972
• 
  Mark Sulkes: Conformational Analysis of Jet-Cooled Tryptohan Analogs and Histamine Using the MM3(94) Force Field: Comparison with Experiment. 973-983
• 
  David S. Maxwell, Julian Tirado-Rives, William L. Jorgensen: A Comprehensive Study of the Rotational Energy Profiles of Orgenic Systems by Ab Initio MO Theory, Forming a Base for Pepetide Torsional Parameters. 984-1010
• 
  Je Myung Park, Oh Young Kwon, Kyoung Tai No, Mu Shik Jhon, Harold A. Scheraga: Determination of Net Atomics Charges Using a Modified Partial Equalization or Orbital Electronegativity Method. IC. Application to Hypervalent Sulfur and Phosphorus-Containing Molecules. 1011-1027
• 
  Eric Magnusson: Electrostatic Bonding Models: A Test on Group 1 and 2 Complexes with H₂, NH₃, H₂S, Ph₃, and Related Liquids. 1027-1038
• 
  S. Sridharan, Antony Nicholls, Kim A. Sharp: A Rapid Method for Calculating Derivatives of Solvent Accessible Surface Areas of Molecules. 1038-1044
• 
  Ikchoon Lee, Chang Kon Kim, Bon-Su Lee: Ab Initio Orbital Studies of Nonidentity Allyl Transfer Reactions. 1045-1054

Volume 16, Number 9, September 1995

• 
  Bruce A. Smart, Carl H. Schiesser: On the Existence of SH₃, and TeH₃: Discrepanticies between All-Electron and Pseudopotential Calculations. 1055-1066
• 
  Lawrence M. Pratt Ishrat M. Khan: A Density Functional Treatment of Organolithium Compounds: Comparison to Ab Initio, Semiempirical, and Epreimental Results. 1067-1080
• 
  Micahel K. Golson, James Andrew McCammon, Jeffrey D. Madura: Molecular Dynamics Simulation with a Comtinuum Electrostatic Model of the Solvent. 1081-1095
• 
  Søren Balling Engelsen, Serge Pérez, Isabelle Braccini, Catherine Hervé du Penhoat: Internal Motions of Carbohydrates as PRobed by Comparative Molecular Modeling and Nuclear Magnetic Resonance of Ethyl beta-Lactoside. 1096-1119
• 
  Takashi Amisaki, Takaji Fujiwara, Akihiro Kusumi, Hiroo Miyagawa, Kunihiro Kitamura: Error Evaluation in the Disign of a Special-Purpose Processor That Calculates Nonbonded Forces in Molecular Dynamics Simulations. 1120-1130
• 
  Eric Swanson, Terry P. Lybrand: PVM-AMBER: A Parallel Implementation of the AMBER Molecular Mechanics Package for Workstation Clusters. 1131-1140
• 
  Dan N. Bernardo, Yanbo Ding, Karsten Krogh-Jespersen, Ronald M. Levy: Evaluating Polarizable Potentials on Distributed Memory Parallel Computers: Program Development and Applications. 1141-1152
• 
  Daniel R. Ripoll, Marcia S. Pottle, Kenneth D. Gibson, Harold A. Scheraga, Adam Liwo: Implementation of the ECEPP Algorithm, the Monte Carlo Minimization Method, and the Electrostatically Driven Monte Carlo Method on the Kendall Square Research KSR1 Computer. 1153-1163
• 
  Yaxiong Sun, Peter A. Kollman: Hydrophobic Solvation of Methane and Nonbond Parameters of the TIP3P Water Model. 1164-1169
• 
  Feliu Maseras, Keiji Morokuma: IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States. 1170-1179

Volume 16, Number 10, October 1995

• 
  Marc R. Roussel, Carmay Lim: Discrete, Dynamic Polymer Modelin: A Pseudo-Diatomic Model of Lignin. 1181-1191
• 
  Eric Barth, Krzysztof Kuczera, Benedict Leimkuhler, Robert D. Skeel: Algorithms for Constrained Molecular Dynamics. 1192-1209
• 
  Kevin P. Clark: Flexible Ligand Docking without Parameter Adjustment across Four Ligand-Receptor Complexes. 1210-1226
• 
  D. B. Chesnut: A Comparative Quatnum Mechanical Study of Bond Separation Energies as a Measure of Cyclic Conjugation. 1227-1237
• 
  P. Duane Walker, Paul G. Mezey: Toward Similarity Measures for Macromolecular Bodies: MEDLA Test Calculations for Substituted Benzene Systems. 1238-1249
• 
  Georgia B. McGaughey, Eugene L. Stewart, J. Phillip Bowen: Ab Initio and Molecular Mechanics /MM2 and MM3) Calculations of Nonconjugated Positively Charged Nitrogen-Containg Compounds. 1250-1260
• 
  Warner L. Peticolas, Thomas Rush III: Ab Initio Calculations of the Ultraviolet Resonance Raman Spectra of Uracil. 1261-1270
• 
  James Turner, Paul Weiner, Barry Robson, Ravi Venugopal, Harry Schubele III, Ramen Singh: Reduced Variable Molecular Dynamics. 1271-1290
• 
  Adrian T. Wong, Robert J. Harrison: Approaches to Large-Scale Parallel Self-Consisten Field Calculations. 1291-1300
• 
  Ida M. B. Nielsen, Edward T. Seidl: Parallel Direct Implementations of Second-Order Perturbation Theories. 1301-1314

Volume 16, Number 11, January 1995

• 
  Pavel Hobza, Jirí Sponer, Tomas Reschel: Density Functional Theory and Moleculer Clusters. 1315-1325
• 
  Josep Maria Bofill, Mónica Comajuan: Analysis of the Updated Hessian Matrices for Locating Transition Strucutres. 1326-1338
• 
  Shankar Kumar, John M. Rosenberg, Djamal Bouzida, Robert H. Swendsen, Peter A. Kollman: Multidimensional Free-Energy Calculations Using the Weighted Histogram Analysis Method. 1339-1350
• 
  Piotr Cieplak, Wendy D. Cornell, Christopher I. Bayly, Peter A. Kollman: Application of the Multimolecule and Multiconformational RESP Methodology to Biopolymers: Charge Derication for DNA, RNA, and Proteins. 1357-1376
• 
  Andrew R. Leach, Teri E. Klein: A Molecualr Dynamics Study of the Inhibition of Chicken Dihydrofolate Reductase by a Phenyl Triazine. 1378-1393
• 
  Boris R. Stefanov, Jerzy Cieslowski: Ann Efficient Approach to Calculation of Zero-Flux Atimic Surfaces and Generation of Atimic Intergration Data. 1394-1404
• 
  Richard S. Judson, Y. T. Tan, E. Mori, C. Melius, Edward P. Jaeger, Adi M. Treasurywala, A. Mathiowetz: Docking Flexible Molecules: A Case Study of Three Proteins. 1405-1419
• 
  James J. Vincent, Kenneth M. Merz Jr.: A Highly Portable Parallel Implementation of AMBER4 Using the Message Passing Interface Standart. 1420-1427
• 
  Razif R. Gabdoulline, Chong Zheng: Effects of the Cutoff Center on the MEan Potential and Pair Distribution Functions in Liquid Water. 1428-1433
• 
  Frank Herrmann, Sándor Suhai: Energy Minimization of Peptide Ananlogues Using Genetic Algorithms. 1434-1445

Volume 16, Number 12, December 1995

• 
  Roberto Cammi, Jacopo Tomasi: Remarks on the Use of the Apparent Surface Charges /ASC) Methods in Solvation Problems: Iterative versus Matrix-Inversion Procedures and the Renormalization of the Apparent Charges. 1449-1458
• 
  Alexander A. Cohen, Shimon E. Schatzmiller: Localization and Quantitative Evaluation of Potent Local Binding Sites on the Accessible Lennard-Jones Surface. 1459-1467
• 
  Xiang Zhexin, Huang Fuhua, Shi Yunyu, Xu Yinwu: Incorporating the Protein-Dipole Langevin-Dipole Model into Tanford-Kirkwood Theory. 1468-1473
• 
  P. Duane Walker, Paul G. Mezey, Gerald M. Maggiora, Mark A. Johnson, James D. Petke: Application of the Shape Group Method to Conformation Processes: Shape and Conjugation Changes in the Conformers of 2-Phenyl Pyrimidine. 1474-1482
• 
  Alain St.-Amant, Wendy D. Cornell, Peter A. Kollman, Thomas A. Halgren: Calculation of Molecular Geometries, Relative Conformational Energies, Dipole Moments, and Molecular Electrostatic Potential Fitted Charges of Small Organic Molecules of Biochemical Interest by Density Function Theory. 1483-1506
• 
  Juan C. Cesco, Claudia C. Denner, Ana E. Rosso, Jorge E. Pérez, F. S. Ortiz, Rubén H. Contreras, C. G. Giribet, M. C. Ruiz de Azúa: Numerical Evaluation of Three- and Four- Center Bielectronic Integrals Using Exponential- Type Atomic Orbitals. 1507-1512
• 
  Mark D. Erion, M. Rami Reddy: Calculation of Relative Free Energy Differrences for the Covalent Hydration of Organic Compounds: A Combined Quantum Mechanical and Free Energy Perturbation Study. 1513-1521
• 
  Bernard R. Brooks, Dusanka Janezic, Martin Karplus: Harmonic Analysis of Large Systems. I. Methodology. 1522-1542
• 
  Dusanka Janezic, Martin Karplus: Harmonic Analysis of Large Systems. II. Comaprison of Different Protein Models. 1543-1553
• 
  Dusanka Janezic, Richard M. Venable, Martin Karplus: Harmonic Analysis of Large Systems. III. Comparison with Molecular Dynamics. 1554-1568

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