default search action
Journal of Computational Chemistry, Volume 14
Volume 14, Number 1, January 1993
- Norman L. Allinger, Paul von Ragué Schleyer:
Editorial. 1
- Wolfgang W. Schoeller, Jörg Strutwolf, Wilfried Haug, Thilo Busch:
Rotational barrier in phosphatriafulvene: An MCSCF study. 3-7 - Markus P. Fülscher, Per-Olof Widmark:
An electron repulsion integral compression algorithm. 8-12 - Vyacheslav G. Zakrzewski, Wolfgang von Niessen:
Vectorizable algorithm for green function and many-body perturbation methods. 13-18 - Ernst-Walter Knapp, A. Irgens-Defregger:
Off-lattice Monte Carlo method with constraints: Long-time dynamics of a protein model without nonbonded interactions. 19-29 - Ungsik Ryu, Myeongcheol Kim, Yoon Sup Lee:
Optimal use of the recurrence relations for the evaluation of molecular integrals over Cartesian Gaussian basis functions. 30-36 - Matthias Kolb, Walter Thiel:
MNDO parameters for helium: Optimization, tests, and application to endohedral fullerene - helium complexes. 37-44 - Jirí Kozelka, Roger Savinelli, Gaston Berthier, Jean-Pierre Flament, Richard Lavery:
Force field for platinum binding to adenine. 45-53 - Eric Magnusson:
Supplementary d and f functions in molecular wave functions: Optimum and nonoptimum exponents. 54-66 - Eric Magnusson:
Supplementary d and f functions in molecular wave functions at large and small internuclear separations. 67-74 - Alan A. Shaffer, Scott G. Wierschke:
Comparison of computational methods applied to oxazole, thiazole, and other heterocyclic compounds. 75-88 - Marcus W. Jurema, George C. Shields:
Ability of the PM3 quantum-mechanical method to model intermolecular hydrogen bonding between neutral molecules. 89-104 - Michael J. Holst, Faisal Saied:
Multigrid solution of the Poisson - Boltzmann equation. 105-113 - William Kile Glunt, Tom L. Hayden, Marcos Raydan:
Molecular conformations from distance matrices. 114-120 - Kenny B. Lipkowitz, Michael A. Peterson:
Benzene is not very rigid. 121-125
Volume 14, Number 2, February 1993
- Douglas M. Jones, Julia M. Goodfellow:
Parallelization strategies for molecular simulation using the Monte Carlo algorithm. 127-137 - Wolfgang Hanebeck, Johann Gasteiger:
Rapid empirical calculation of the first (n or π) ionization potential of organic molecules. 138-154 - Alexandru T. Balaban, Cornel Catana:
Search for nondegenerate real vertex invariants and derived topological indexes. 155-160 - Frederick S. Lee, Zhen Tao Chu, Arieh Warshel:
Microscopic and semimicroscopic calculations of electrostatic energies in proteins by the POLARIS and ENZYMIX programs. 161-185 - Elisheva Goldstein, Suqian Jin, M. Robyn Carrillo, Robert J. Cave:
Ab initio study of the ground and excited states of HCP and its isomer HPC. 186-194 - William L. Jorgensen, Toan B. Nguyen:
Monte Carlo simulations of the hydration of substituted benzenes with OPLS potential functions. 195-205 - William L. Jorgensen, Ellen R. Laird, Toan B. Nguyen, Julian Tirado-Rives:
Monte Carlo simulations of pure liquid substituted benzenes with OPLS potential functions. 206-215 - Clarke W. Earley:
Use of effective core potentials for ab initio calculations on molecular siloxanes and silicates. 216-225 - Joël Pothier, Jacques Gabarro-Arpa, Marc Le Bret:
MORMIN: A quasi-Newtonian energy minimizer fitting the nuclear overhauser data. 226-236 - Atul Agarwal, Ethan Will Taylor:
3-D QSAR for intrinsic activity of 5-HT1A receptor ligands by the method of comparative molecular field analysis. 237-245 - Wolfgang Heiden, T. Goetze, Jürgen Brickmann:
Fast generation of molecular surfaces from 3D data fields with an enhanced "marching cube" algorithm. 246-250
- Andrew Holder:
Further comments on the lack of homoaromaticity in triquinacene. 251
Volume 14, Number 3, March 1993
- Thomas Fox, Notker Rösch, Randy J. Zauhar:
Electrostatic solvent effects on the electronic structure of ground and excited states of molecules: Applications of a cavity model based upon a finite element method. 253-262 - Manuel Dauchez, Philippe Derreumaux, Gérard Vergoten:
Vibrational molecular force field of model compounds with biologic interest. II. Harmonic dynamics of both anomers of glucose in the crystalline state. 263-277 - K. Tasaki, S. McDonald, John W. Brady:
Observations concerning the treatment of long-range interactions in molecular dynamics simulations. 278-284 - Mikhail N. Glukhovtsev, Paul von Ragué Schleyer, Nicolaas J. R. van Eikema Hommes, Jose Walkimar De M. Carneiro, Wolfram Koch:
Is tetrahedral H42+ a minimum? Anomalous behavior of popular basis sets with the standard p exponents on hydrogen. 285-294 - Jeanmarie Guenot, Peter A. Kollman:
Conformational and energetic effects of truncating nonbonded interactions in an aqueous protein dynamics simulation. 295-311 - Stephen E. DeBolt, Peter A. Kollman:
AMBERCUBE MD, parallelization of Amber's molecular dynamics module for distributed-memory hypercube computers. 312-329 - Martin R. Saunders, Hugo Alejandro Jiménez-Vázquez:
Stochastic searches for lactone and cycloalkene conformers. 330-348 - Scott M. Le Grand, Kenneth M. Merz Jr.:
Rapid approximation to molecular surface area via the use of Boolean logic and look-up tables. 349-352 - Joseph J. Urban, George R. Famini:
Conformational dependence of the electrostatic potential-derived charges of dopamine: Ramifications in molecular mechanics force field calculations in the gas phase and in aqueous solution. 353-362 - Milan Randic:
Fitting of nonlinear regressions by orthogonalized power series. 363-370 - Miroslaw Szafran, Mati Karelson, Alan R. Katritzky, Jacek Koput, Michael C. Zerner:
Reconsideration of solvent effects calculated by semiempirical quantum chemical methods. 371-377
Volume 14, Number 4, April 1993
- Rois Benassi, Ugo Folli, Silvia Sbardellati, Ferdinando Taddei:
Conformational properties and homolytic bond cleavage of organic peroxides. I. An empirical approach based upon molecular mechanics and ab initio calculations. 379-391 - Andreas Ritter von Onciul, Timothy Clark:
Molecular orbital studies of enzyme mechanisms. II. Catalytic oxidation of alcohols by liver alcohol dehydrogenase. 392-400 - Pierre Valiron, Ágnes Vibók, István Mayer:
Comparison of a posteriori and a priori BSSE correction schemes for SCF intermolecular energies. 401-409 - Luis Fernández Pacios:
Analytical density-dependent representation of Hartree - Fock atomic potentials. 410-421 - James R. Holden, Zuyue Du, Herman L. Ammon:
Prediction of possible crystal structures for C-, H-, N-, O-, and F-containing organic compounds. 422-437 - Joseph M. Salvino, Peter R. Seoane, Roland E. Dolle:
Conformational analysis of bradykinin by annealed molecular dynamics and comparison to NMR-derived conformations. 438-444 - Rajendra N. Shirsat, Ajay C. Limaye, Shridhar R. Gadre:
Development of a restricted Hartree - Fock program INDMOL on PARAM: A highly parallel computer. 445-451 - Gerardo Cisneros:
Improved solutions to the one-center McMurchie - Davidson tree search problem. 452-454 - Robert K.-Z. Tan, Stephen C. Harvey:
Yammp: Development of a molecular mechanics program using the modular programming method. 455-470 - Maciej Baginki, Lucjan Piela, Jeffrey Skolnick:
The ethylene group as a peptide bond mimicking unit: A theoretical conformational analysis. 471-477 - Maciej Baginki, Lucjan Piela:
Theoretical comparison of conformational properties of molecules: Conformational probability maps and similarity index. 478-483 - Tony J. You, Stephen C. Harvey:
Finite element approach to the electrostatics of macromolecules with arbitrary geometries. 484-501
Volume 14, Number 5, May 1993
- Guntram Rauhut, Timothy Clark:
Multicenter point charge model for high-quality molecular electrostatic potentials from AM1 calculations. 503-509 - Berthold Von Freyberg, Werner Braun:
Minimization of empirical energy functions in proteins including hydrophobic surface area effects. 510-521 - Peng Wang, Yala Zhang, Rainer Glaser, Andrew Streitwieser, Paul von Ragué Schleyer:
Ab initio calculations on phosphorus compounds. II. Effects of disubstitution on ligand apicophilicity in phosphoranes. 522-529 - Ibon Alkorta, Hugo O. Villar, Gustavo A. Arteca:
Comparative study between ab initio and semiempirical electrostatic potentials on molecular surfaces. 530-540 - Michael B. Bass, Rick L. Ornstein:
Substrate specificity of cytochrome P450cam for L- and D- norcamphor as studied by molecular dynamics simulations. 541-548 - Taijin Zhou:
Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. III. Orthogonal bonded functions. 549-555 - Qiang Zheng, Rakefet Rosenfeld, Sandor Vajda, Charles DeLisi:
Loop closure via bond scaling and relaxation. 556-565 - Eric Schwegler, Pawel M. Kozlowski, Ludwik Adamowicz:
Application of explicitly correlated Gaussian functions for calculations of the ground state of the beryllium atom. 566-570 - Ibon Alkorta, Hugo O. Villar, Raul E. Cachau:
Conformational analysis of 2, 3, 6, 7-tetrahydroazepines with implications for D1-selective benzazepines. 571-578 - Franco Battaglia, Emilio Gallicchio:
FORTRAN routine to compute Born-Oppenheimer potential energy curves directly from spectroscopic data. 579-586 - Modesto Orozco, F. Javier Luque:
Molecular interaction potential: A new tool for the theoretical study of molecular reactivity. 587-602 - Krishnan Balasubramanian:
Computer generation of Hadamard matrices. 603-619 - Ibon Alkorta, Hugo O. Villar, Juan Jesús Pérez:
Comparison of methods to estimate the free energy of solvation: Importance in the modulation of the affinity of 3-benzazepines for the D1receptor. 620-626
Volume 14, Number 6, June 1993
- M. Natália Dias Soeiro Cordeiro, José A. N. F. Gomes:
Ab initio copper-water interaction potential for the simulation of aqueous solutions. 629-638 - Karl Jug, Gerald Geudtner:
Treatment of hydrogen bonding in SINDO1. 639-646 - Mercedes Rubio, Francisco Torrens, José Sánchez-Marín:
Are most of the stationary points in a molecular association minima? Application of Fraga's potential to benzene-benzene. 647-654 - Norman L. Allinger, Yi Fan:
Molecular mechanics calculations (MM3) on sulfones. 655-666 - Katalin Toth, Tapani A. Pakkanen:
Model calculations for small closed-ring CdS clusters and chemisorption processes by a quantum chemical cluster approach. 667-672 - Omar G. Stradella, Giorgina Corongiu, Enrico Clementi:
Techniques for the compression of sequences of integer numbers and real numbers with fixed absolute precision. 673-679 - Carmen Sousa, Jordi Casanovas, J. Rubio, Francesc Illas:
Madelung fields from optimized point charges for ab initio cluster model calculations on ionic systems. 680-684 - Julianto Pranata:
Relative basicities of carboxylate lone pairs in aqueous solution. 685-690 - István Kolossváry, Wayne C. Guida:
Torsional flexing: Conformational searching of cyclic molecules in biased internal coordinate space. 691-698 - Kathryn E. Norris, George B. Bacskay, Jill E. Gready:
Theoretical study of "protonated pyruvate": A methylhydroxycarbene - carbon dioxide complex - implications for the decarboxylation of pyruvic acid. 699-714 - Carl W. David:
Sprouting side chain conformations in X-PLOR simulations of peptides. 715-717 - Gustavo A. Arteca:
Global measure of molecular flexibility and shape fluctuations about conformational minima. 718-727 - Juan J. Morales:
Path integral theory: An improved simulation for the forces in semiclassic systems. 728-735 - James W. Boughton, Peter Pulay:
Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection. 736-740 - Robert B. Hermann:
Calculation of hydrophobic interactions from molecular dynamics, surface areas, and experimental hydrocarbon solubilities. 741-750
- Prasad L. Polavarapu:
Chiral force constants: Recommendations for the presentation of internal coordinate force constants. 751-752
Volume 14, Number 7, July 1993
- Kuo-Hsiang Chen, Norman L. Allinger:
A molecular mechanics study of alkyl peroxides. 755-768 - T. Koslowski, W. Von Niessen:
Linear combination of Lanczos vectors: A storage-efficient algorithm for sparse matrix eigenvector computations. 769-774 - Matthias Kolb, Walter Thiel:
Beyond the MNDO model: Methodical considerations and numerical results. 775-789 - Pierre Tufféry, Catherine Etchebest, Serge A. Hazout, Richard Lavery:
A critical comparison of search algorithms applied to the optimization of protein side-chain conformations. 790-798 - Carlos Alemán, F. Javier Luque, Modesto Orozco:
Suitability of the PM3-derived molecular electrostatic potentials. 799-808 - Lawrence M. Pratt, C. C. Chu:
Hydrolytic degradation of α-substituted polyglycolic acids: A semiempirical computational study. 809-817 - Martin W. Feyereisen, Ricky A. Kendall, Jeff Nichols, David Dame, Joseph T. Golab:
Implementation of the direct SCF and RPA methods on loosely coupled networks of workstations. 818-830 - B. J. Hardy, A. Sarko:
Conformational analysis and molecular dynamics simulation of cellobiose and larger cellooligomers. 831-847 - B. J. Hardy, A. Sarko:
Molecular dynamics simulation of cellobiose in water. 848-857 - Terry R. Stouch, Donald E. Williams:
Conformational dependence of electrostatic potential-derived charges: Studies of the fitting procedure. 858-866 - Jiro Shimada, Hiroki Kaneko, Toshikazu Takada:
Efficient calculations of coulombic interactions in biomolecular simulations with periodic boundary conditions. 867-878
Volume 14, Number 8, August 1993
- Modesto Orozco, F. Javier Luque:
Ab initio study of bond stretching: Implications in force-field parametrization for molecular mechanics and dynamics. 881-894 - Gábor I. Csonka:
Analysis of the core-repulsion functions used in AM1 and PM3 semiempirical calculations: Conformational analysis of ring systems. 895-898 - E. T. H. Leuwerink, S. Harkema, W. J. Briels, D. Feil:
Molecular dynamics of 18-crown-6 complexes with alkali-metal cations and urea: Prediction of their conformations and comparison with data from the cambridge structural database. 899-906 - Frank Haase, Reinhart Ahlrichs:
Semidirect MP2 gradient evaluation on workstation computers: The MPGRAD program. 907-912 - Peter Schwerdtfeger, Josef Ischtwan:
Theoretical investigations on thallium halides: Relativistic and electron correlation effects in T1X and T1X3 compounds (X&[DOUBLE BOND];F, C1, Br, and I). 913-921 - Jesús Rodríguez, Francesc Manaut, Ferran Sanz:
Quantitative comparison of molecular electrostatic potential distributions from several semiempirical and ab initio wave functions. 922-927 - James D. Petke:
Cumulative and discrete similarity analysis of electrostatic potentials and fields. 928-933 - Mark Froimowitz:
Conformational analysis of cocaine, the potent analog 2β-carbomethoxy-3β-(4-fluorophenyl)tropane (CFT), and other dopamine reuptake blockers. 934-943 - Hanoch Senderowitz, Pinchas Aped, Benzion Fuchs:
Modified MM2 scheme for computation of O‒C‒N-containing systems. 944-960 - Eric Magnusson, Nigel W. Moriarty:
Computational convergence of electronic structure calculations of transition metal ligand complexes. 961-969 - W. Andrzej Sokalski, D. A. Keller, Rick L. Ornstein, R. Rein:
Multipole correction of atomic monopole models of molecular charge distribution. I. Peptides. 970-976 - Robert C. Schweitzer, Gary W. Small:
Application of parallel processing techniques to improving the efficiency of MM2 molecular mechanics calculations. 977-985 - James O. Jensen, Arthur H. Carrieri, Constantine P. Vlahacos, Daniel Zeroka, Hendrik F. Hameka, Clifton N. Merrow:
Evaluation of one-electron integrals for arbitrary operators V(r) over Cartesian Gaussians: Application to inverse-square distance and Yukawa operators. 986-994 - John F. Cannon:
AMBER force-field parameters for guanosine triphosphate and its imido and methylene analogs. 995-1005
Volume 14, Number 9, September 1993
- William R. Pitt, Judith Murray-Rust, Julia M. Goodfellow:
AQUARIUS2: Knowledge-based modeling of solvent sites around proteins. 1007-1018 - Vellarkad N. Viswanadhan, M. Rami Reddy, Russell J. Bacquet, Mark D. Erion:
Assessment of methods used for predicting lipophilicity: Application to nucleosides and nucleoside bases. 1019-1026 - David Feller, Martin W. Feyereisen:
Ab initio study of hydrogen bonding in the phenol-water system. 1027-1035 - Zhengwei Su:
New method for the derivation of net atomic charges from the electrostatic potential. 1036-1041 - David White, B. Craig Taverner, Peter G. L. Leach, Neil J. Coville:
Quantification of substituent and ligand size by the use of solid angles. 1042-1049 - A. K. Ghose, E. P. Jaeger, P. J. Kowalczyk, M. L. Peterson, Adi M. Treasurywala:
Conformational searching methods for small molecules. I. Study of the sybyl search method. 1050-1065 - Donald E. Williams, Terry R. Stouch:
Characterization of force fields for lipid molecules: Applications to crystal structures. 1066-1076 - Marvin Waldman, Arnold T. Hagler:
New combining rules for rare gas van der waals parameters. 1077-1084 - Jon Baker:
Techniques for geometry optimization: A comparison of cartesian and natural internal coordinates. 1085-1100 - George P. Ford, Bingze Wang:
New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the am1 wave function: Comparison with ab initio hf/6-31g* results. 1101-1111 - Robert W. Harrison:
Stiffness and energy conservation in molecular dynamics: An improved integrator. 1112-1122
Volume 14, Number 10, October 1993
- H. R. Karfunkel, B. Rohde, F. J. J. Leusen, Robert J. Gdanitz, G. Rihs:
Continuous similarity measure between nonoverlapping X-ray powder diagrams of different crystal modifications. 1125-1135 - C. Kozmutza, E. Kapuy, E. M. Evleth:
Calculation of the interaction energy in a localized representation for a trimer (Ne3) system. 1136-1141 - Stefan Brode, Hans W. Horn, Michael Ehrig, Diane Moldrup, Julia E. Rice, Reinhart Ahlrichs:
Parallel direct SCF and gradient program for workstation clusters. 1142-1148 - Dietmar Heidrich, Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer:
Ab initio models for multiple-hydrogen exchange: Comparison of cyclic four- and six-center systems. 1149-1163