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 BibTeX
- 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 BibTeX
- Rolf Gleiter, Karl-Heinz Pfeifer, Wolfram Koch:
Propella[34] Prismane and Its Congeners: A MO-Theoretical Study.
31-36 BibTeX
- 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 BibTeX
- 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 BibTeX
- Michel Petitjean:
Geometric Molecular Similarity from Volume-Based Distance Minimization Application to Saxitoxin and Tetrodotoxin.
80-90 BibTeX
- Thomas R. Furlani, Harry F. King:
Implemenation of a Parallel Direct SCF Algorithm on Distributed Memory Computers.
91-104 BibTeX
- Juan J. Morales, María J. Nuevo:
Path Integral Molecular Dynamics Methods: Application to Neon.
105-112 BibTeX
- Robert V. Stanton, David S. Hartsough, Kenneth M. Merz Jr.:
An Examination of a Density Functional/Molecular Mechanical Coupled Potential.
113-128 BibTeX
Volume 16,
Number 2 ,
February 1995
- Luis Fernández Pacios:
Atomic Radii Scales and Electron Properties Deduced from the Charge Density.
133-145 BibTeX
- Hans-Joachim Böhm, Stefan Brode:
Ab Initio SCF Calculations on Low-Energy Conformers of Cyclohexaglycine.
146-153 BibTeX
- U. Dinur, A. T. Hagler:
Geomerty-Dependent Atomic Charges: Methodology and Application to Alkanes, Aldehydes, Ketones, and Amides.
154-170 BibTeX
- Andrew Smellie, Steven L. Teig, Peter Towbin:
Poling: Promoting Conformational Variation.
171-187 BibTeX
- 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 BibTeX
- Xiang Zhexin, Shi Yunyu, Xu Yinwu:
Solving the Finite-Difference, Nonlinear, Poisson-Boltzmann Equation under a Linear Approach.
200-206 BibTeX
- 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 BibTeX
- 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 BibTeX
- Tooru Taga, Kazuhumi Masuda:
Monte Carlo Study of Lipid Membranes: Simulation of Diparmitoyl-phosphatidylcholine Bilayers in Gel and Liquid-Crystalline Phases.
235-242 BibTeX
- 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 BibTeX
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 BibTeX
- 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 BibTeX
- Kenny B. Lipkowitz, Michael A. Peterson:
Evaluation of Moment Statistics for Molecular Modeling.
285-295 BibTeX
- Jaroslav Koca, Serge Pérez, Anne Imberty:
Conformational Analysis and Flexibility of Carbohydrates Using the CICADA Approach with MM3.
296-310 BibTeX
- 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 BibTeX
- Shinji Sunada, Nobuhiro Go:
Small-Amplitude Protein Conformational Dynamics: Second Order Analytic Relation between Cartesian Coordinates and Dijedral Angles.
328-336 BibTeX
- Michael J. Holst, Faisal Saied:
Numerical Solution of t he Nonlinear Poisson-Blotzmann Equation: Developing More Robust and Efficient Methods.
337-364 BibTeX
- Mei-Qing Zhang, Robert D. Skeel:
Symplectic Integrators and the Conservation of Angular Momentum.
365-369 BibTeX
- Bo Svensson, Bo Jönsson:
An Efficient Simulation Technique for Electrostatic Free Energies with Applications to Azurin.
370-377 BibTeX
- 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 BibTeX
- 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 BibTeX
Volume 16,
Number 4,
April 1995
- Antonio M. Márquez, Michel Dupuis:
Parallel Computation of the MP2 Energy on Distributed Memory Computers.
395-404 BibTeX
- Heiko Gerwens, Karl Jug:
SINDO1 Study of the Photoreaction of Tetramethylene Sulfone.
405-413 BibTeX
- Bjørn K. Alsberg:
Fast, Fuzzy C-Means Clustering of Data Sets with Many Features.
414-421 BibTeX
- Daniel A. Liotard, Gregory D. Hawkins, Gillian C. Lynch, Christopher J. Cramer, Donald G. Truhlar:
Improved Methods for Semiempirical Solvation Models.
422-440 BibTeX
- H. Behnejad, A. Maghari, M. Najafi:
The Extended Law of Corresponding States and the Intermolecular Potentials for Je-He and Ne-Ne.
441-444 BibTeX
- Jian Shen, Florante A. Quiocho:
Calculation of Binding Energy Differences for Receptor-Ligand Systems Using the Poisson-Boltzmann Method.
445-448 BibTeX
- Sung-Eun Yoo, Ok Ja Cha:
Prediction of LUMO Energy and Rate Constant by Comparative Molecular Field Analysis(CoMFA).
449-453 BibTeX
- 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 BibTeX
- 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 BibTeX
- Jeong Hyeok Yoon, Jae Kwang Shin, Mu Shik Jhon:
Determination of C- Terminal Structure of Human C-Ha-Ras Oncogenic Protein.
478-485 BibTeX
- Gordon M. Crippen:
Intervals and the Deduction of Drug Binding Site Models.
486-500 BibTeX
- David M. Ferguson:
Parameterization and Evaluation of a Flexible Water Model.
501-511 BibTeX
- Xiang Zhexin, Shi Yunyu, Xu Yingwu:
Calculating the Electric Potential of Macromolecules: A Simple Method for Molecular Surface Triangulation.
512-516 BibTeX
- Tomislav P. Zivkovic, Milan Randic, Douglas J. Klein, Hongyao Zhu, Nenad Trinajstic:
Analytical Approach to Very Large Benzenoid Polymers.
517-526 BibTeX
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 BibTeX
- Frederico F. Campos, John S. Rollett:
The Exponents Method for Calculating Equilibrium Concentrations of Complex Species in Solution.
534-544 BibTeX
- R. Bursi, M. Lankhorst, D. Feil:
Uncoupled Hartree-Fock Calculations of the Polarizability and Hyperpolarizabilities of Nitrophenols.
545-562 BibTeX
- Modesto Orozco, Margarida Bachs, F. Javier Luque:
Development of Optimized MST/SCRF Methods for Semiempirical Calculations: The MNDO and PM3 Hamilitonians.
563-575 BibTeX
- 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 BibTeX
- O. V. Sizova, Victor Ivanovich Baranovski:
INDO Parameters for the Elements of the I and II Transition Rows.
586-594 BibTeX
- Jan L. M. Dillen:
An Empirical Force Field I. Alkanes.
595-609 BibTeX
- Jan L. M. Dillen:
An Empirical Force Field II. Crystalline Alkanes.
610-619 BibTeX
- 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 BibTeX
- 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 BibTeX
- Frank Guarnieri, Stephen R. Wilson:
Conformational Memories and a Simulated Annealing Program That Learns: Application to LTB4.
648-653 BibTeX
- 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 BibTeX
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 BibTeX
- 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 BibTeX
- Enrico O. Purisima, Shahul H. Nilar:
A Samle Yet Accurate Boundary Element Method for Contituum Dielectric Calculations.
681-689 BibTeX
- Benoît Roux, Martin Karplus:
Potential Energy Function for Cation-Peptide Interactions: An Ab Initio Study.
690-704 BibTeX
- Weida Tong, Valerian T. D'Souza:
The Role of the Carboxylate Ion in Models of Acyl-Chymotrypsin.
705-714 BibTeX
- William S. Young, Charles L. Brooks III:
Dynamic Load Balancing Algorithms for Replicated Data Molecular Dynamics.
715-722 BibTeX
- Mounzer Dagher, Mounif Kobersi, Hafez Kobeissi:
The True Diatomic Potential as a Perturbed Morse Function.
723-728 BibTeX
- Jordi Mesters, Gustavo E. Scuseria:
Genetic Algorithms: A Robust Scheme for Geometry Optimizations and Global Minimum Structure Problems.
729-742 BibTeX
- 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 BibTeX
- Gustaveo E. Lopéz:
The Electronic Strucure of Weakley Bound Systems. I. Rare-Gas Bimolecular Cations.
758-767 BibTeX
- Gustaveo E. Lopéz:
The Electronic Strucure of Weakley Bound Systems. II. NeX+ and ArX+ (X=H2O, HCI, and HF) Bimolecular Cations.
768-776 BibTeX
- 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 BibTeX
Volume 16,
Number 7,
July 1995
- Michael J. Dudek, Jay W. Ponder:
Accurate Modeling of the Intramolecular Electrostaric Energy of Proteins.
791-816 BibTeX
- 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 BibTeX
- 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 BibTeX
- 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 BibTeX
- 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 BibTeX
- 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 BibTeX
- Joep Aerts:
An Improved Molecular Modeling Method for the Prediction of Enantioselectivity.
914-922 BibTeX
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 BibTeX
- Uwe Koch, Ernst Egent:
An Improbed Description of the Molecular Charge Density in Force Fields with Atomic Multipole Moments.
937-944 BibTeX
- P. C. Chen:
The Molecular Structures and the Absorption Maxima of the H-Chromophores of t he Indigoid Dyes.
945-950 BibTeX
- Jonathan W. Essex, William L. Jorgensen:
An Empirical Boundary Potential for Water Droplet Simulations.
951-972 BibTeX
- Mark Sulkes:
Conformational Analysis of Jet-Cooled Tryptohan Analogs and Histamine Using the MM3(94) Force Field: Comparison with Experiment.
973-983 BibTeX
- 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 BibTeX
- 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 BibTeX
- Eric Magnusson:
Electrostatic Bonding Models: A Test on Group 1 and 2 Complexes with H2, NH3, H2S, Ph3, and Related Liquids.
1027-1038 BibTeX
- S. Sridharan, Antony Nicholls, Kim A. Sharp:
A Rapid Method for Calculating Derivatives of Solvent Accessible Surface Areas of Molecules.
1038-1044 BibTeX
- Ikchoon Lee, Chang Kon Kim, Bon-Su Lee:
Ab Initio Orbital Studies of Nonidentity Allyl Transfer Reactions.
1045-1054 BibTeX
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 BibTeX
- Lawrence M. Pratt Ishrat M. Khan:
A Density Functional Treatment of Organolithium Compounds: Comparison to Ab Initio, Semiempirical, and Epreimental Results.
1067-1080 BibTeX
- Micahel K. Golson, James Andrew McCammon, Jeffrey D. Madura:
Molecular Dynamics Simulation with a Comtinuum Electrostatic Model of the Solvent.
1081-1095 BibTeX
- 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 BibTeX
- 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 BibTeX
- Eric Swanson, Terry P. Lybrand:
PVM-AMBER: A Parallel Implementation of the AMBER Molecular Mechanics Package for Workstation Clusters.
1131-1140 BibTeX
- 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 BibTeX
- 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 BibTeX
- Yaxiong Sun, Peter A. Kollman:
Hydrophobic Solvation of Methane and Nonbond Parameters of the TIP3P Water Model.
1164-1169 BibTeX
- Feliu Maseras, Keiji Morokuma:
IMOMM: A New Integrated Ab Initio + Molecular Mechanics Geometry Optimization Scheme of Equilibrium Structures and Transition States.
1170-1179 BibTeX
Volume 16,
Number 10,
October 1995
- Marc R. Roussel, Carmay Lim:
Discrete, Dynamic Polymer Modelin: A Pseudo-Diatomic Model of Lignin.
1181-1191 BibTeX
- Eric Barth, Krzysztof Kuczera, Benedict Leimkuhler, Robert D. Skeel:
Algorithms for Constrained Molecular Dynamics.
1192-1209 BibTeX
- Kevin P. Clark:
Flexible Ligand Docking without Parameter Adjustment across Four Ligand-Receptor Complexes.
1210-1226 BibTeX
- D. B. Chesnut:
A Comparative Quatnum Mechanical Study of Bond Separation Energies as a Measure of Cyclic Conjugation.
1227-1237 BibTeX
- P. Duane Walker, Paul G. Mezey:
Toward Similarity Measures for Macromolecular Bodies: MEDLA Test Calculations for Substituted Benzene Systems.
1238-1249 BibTeX
- 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 BibTeX
- Warner L. Peticolas, Thomas Rush III:
Ab Initio Calculations of the Ultraviolet Resonance Raman Spectra of Uracil.
1261-1270 BibTeX
- James Turner, Paul Weiner, Barry Robson, Ravi Venugopal, Harry Schubele III, Ramen Singh:
Reduced Variable Molecular Dynamics.
1271-1290 BibTeX
- Adrian T. Wong, Robert J. Harrison:
Approaches to Large-Scale Parallel Self-Consisten Field Calculations.
1291-1300 BibTeX
- Ida M. B. Nielsen, Edward T. Seidl:
Parallel Direct Implementations of Second-Order Perturbation Theories.
1301-1314 BibTeX
Volume 16,
Number 11,
January 1995
- Pavel Hobza, Jirí Sponer, Tomas Reschel:
Density Functional Theory and Moleculer Clusters.
1315-1325 BibTeX
- Josep Maria Bofill, Mónica Comajuan:
Analysis of the Updated Hessian Matrices for Locating Transition Strucutres.
1326-1338 BibTeX
- 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 BibTeX
- 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 BibTeX
- Andrew R. Leach, Teri E. Klein:
A Molecualr Dynamics Study of the Inhibition of Chicken Dihydrofolate Reductase by a Phenyl Triazine.
1378-1393 BibTeX
- Boris R. Stefanov, Jerzy Cieslowski:
Ann Efficient Approach to Calculation of Zero-Flux Atimic Surfaces and Generation of Atimic Intergration Data.
1394-1404 BibTeX
- 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 BibTeX
- James J. Vincent, Kenneth M. Merz Jr.:
A Highly Portable Parallel Implementation of AMBER4 Using the Message Passing Interface Standart.
1420-1427 BibTeX
- Razif R. Gabdoulline, Chong Zheng:
Effects of the Cutoff Center on the MEan Potential and Pair Distribution Functions in Liquid Water.
1428-1433 BibTeX
- Frank Herrmann, Sándor Suhai:
Energy Minimization of Peptide Ananlogues Using Genetic Algorithms.
1434-1445 BibTeX
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 BibTeX
- Alexander A. Cohen, Shimon E. Schatzmiller:
Localization and Quantitative Evaluation of Potent Local Binding Sites on the Accessible Lennard-Jones Surface.
1459-1467 BibTeX
- Xiang Zhexin, Huang Fuhua, Shi Yunyu, Xu Yinwu:
Incorporating the Protein-Dipole Langevin-Dipole Model into Tanford-Kirkwood Theory.
1468-1473 BibTeX
- 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 BibTeX
- 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 BibTeX
- 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 BibTeX
- 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 BibTeX
- Bernard R. Brooks, Dusanka Janezic, Martin Karplus:
Harmonic Analysis of Large Systems. I. Methodology.
1522-1542 BibTeX
- Dusanka Janezic, Martin Karplus:
Harmonic Analysis of Large Systems. II. Comaprison of Different Protein Models.
1543-1553 BibTeX
- Dusanka Janezic, Richard M. Venable, Martin Karplus:
Harmonic Analysis of Large Systems. III. Comparison with Molecular Dynamics.
1554-1568 BibTeX
Copyright © Sun May 17 00:07:11 2009
by Michael Ley (ley@uni-trier.de)
