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ORCIDJournal 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 - Von-Wun Soo, Jan Fu Hwang, Tung-Bo Chen, Chin Yu:
Divide-and-conquer, pattern matching, and relaxation methods in interpretation of 2-D NMR spectra of polypeptides. 1164-1171 - P. Duane Walker, Gustavo A. Arteca, Paul G. Mezey:
Shape groups of the electronic isodensity surfaces for small molecules: Shapes of 10-electron hydrides. 1172-1183 - David A. Pearlman, Mark A. Murcko:
CONCEPTS: New dynamic algorithm for de novo drug suggestion. 1184-1193 - Adam Godzik, Andrzej Kolinski, Jeffrey Skolnick:
Lattice representations of globular proteins: How good are they? 1194-1202 - J. Fernández Rico:
Long-Range multicenter integrals with slater functions: Gauss transform-based methods. 1203-1211 - Guihua Zhang, Tamar Schlick:
LIN: A new algorithm to simulate the dynamics of biomolecules by combining implicit-integration and normal mode techniques. 1212-1233 - Mariusz Klobukowski:
Ab initio SCF and Møller - plesset studies on hexafluorides of selenium and tellurium. 1234-1239 - Heather A. Carlson, Toan B. Nguyen, Modesto Orozco, William L. Jorgensen:
Accuracy of free energies of hydration for organic molecules from 6-31g*-derived partial charges. 1240-1249 - Toshiyuki Katagi:
MNDO-PM3 study on model cytochrome P450-mediated desulfuration of thiophosphoryl trifluoride, trimethylphosphine sulfide, and trimethyl phosphorothionate. 1250-1257
Volume 14, Number 11, November 1993
- Pnina Dauber-Osguthorpe, David J. Osguthorpe:
Partitioning the motion in molecular dynamics simulations into characteristic modes of motion. 1259-1271 - Frank Eisenhaber, Patrick Argos:
Improved strategy in analytic surface calculation for molecular systems: Handling of singularities and computational efficiency. 1272-1280 - M. L. C. E. Kouwijzer, Bouke P. van Eijck, S. J. Kroes, Jan Kroon:
Comparison of two force fields by molecular dynamics simulations of glucose crystals: Effect of using ewald sums. 1281-1289 - Carl-Dieter Zachmann, Stefan Michael Kast, Alla Sariban, Jürgen Brickmann:
Self-Similarity of solvent-accessible surfaces of biological and synthetical macromolecules. 1290-1300 - Ernst Anders, Rainer Koch, Peter Freunscht:
Optimization and application of lithium parameters for PM3. 1301-1312 - Douglas A. Smith, S. Vijayakumar:
Critical reevaluation of proximity effects in the barton oxidation and related intramolecular reactions. 1313-1319 - Mounzer Dagher, Hafez Kobeissi, M. Kobressi, J. D'Incan, C. Effantin:
Generalized morse analytic function for the "true" diatomic potential of the RKR type. 1320-1325 - Marcus W. Jurema, Karl N. Kirschner, George C. Shields:
Modeling of magic water clusters (H2O)20 and (H2O)21H+ with the PM3 quantum-mechanical method. 1326-1332 - Ulrich H. E. Hansmann, Yuko Okamoto:
Prediction of peptide conformation by multicanonical algorithm: New approach to the multiple-minima problem. 1333-1338 - Jon Baker, Doreen Bergeron:
Constrained optimization in cartesian coordinates. 1339-1346 - Michael W. Schmidt, Kim K. Baldridge, Jerry A. Boatz, Steven T. Elbert, Mark S. Gordon, Jan H. Jensen, Shiro Koseki, Nikita Matsunaga, Kiet A. Nguyen, Shujun Su, Theresa L. Windus, Michel Dupuis, John A. Montgomery Jr.:
General atomic and molecular electronic structure system. 1347-1363 - D. B. Chesnut, B. E. Rusiloski, K. D. Moore, D. A. Egolf:
Use of locally dense basis sets for nuclear magnetic resonance shielding calculations. 1364-1375 - Henry N. Po, Fillmore Freeman, Choonsun Lee, Warren J. Hehre:
Ab initio molecular orbital calculations for 3, 6-dihydro-1, 2-dithiin and 3, 6-dihydro-1, 2-dioxin. 1376-1384 - D. B. McGarrah, Richard S. Judson:
Analysis of the genetic algorithm method of molecular conformation determination. 1385-1395 - Angel E. García, Lewis Stiller:
Computation of the mean residence time of water in the hydration shells of biomolecules. 1396-1406 - Richard S. Judson, Edward P. Jaeger, Adi M. Treasurywala, Melissa L. Peterson:
Conformational searching methods for small molecules. II. Genetic algorithm approach. 1407-1414
Volume 14, Number 12, December 1993
- Robert E. Bruccoleri:
Grid positioning independence and the reduction of self-energy in the solution of the Poisson - Boltzmann equation. 1417-1422 - Brian W. Clare, Philip J. Jennings, John C. L. Cornish, G. Talukder, C. P. Lund, Glenn T. Hefter:
Simulation of the electronic and vibrational structure of hydrogenated amorphous silicon using cluster models. 1423-1428 - Alistair P. Rendell, Martyn F. Guest, Ricky A. Kendall:
Distributed data parallel coupled-cluster algorithm: Application to the 2-hydroxypyridine/2-pyridone tautomerism. 1429-1439 - S. Huzinaga, Eisaku Miyoshi, Masahiro Sekiya:
Electric dipole polarity of diatomic molecules. 1440-1445 - Mark A. Murcko, B. Govinda Rao:
Conformational analysis of HIV protease inhibitors. I. Rotation of the amide group adjacent to the P′1 decahydroisoquinoline ring system in ro 31-8959 and related systems. 1446-1453 - Raúl E. Valdés-Pérez:
Algorithm to test the structural plausibility of a proposed elementary reaction. 1454-1459 - Steven L. Dixon, Peter C. Jurs:
Estimation of pKa for organic oxyacids using calculated atomic charges. 1460-1467 - Jerzy Cioslowski, Ernst Joachim Weniger:
Bulk properties from finite cluster calculations. VIII. Benchmark calculations of the efficiency of extrapolation methods for the HF and MP2 energies of polyacenes. 1468-1481 - Je Myung Park, Kyoung Tai No, Mu Shik Jhon, Harold A. Scheraga:
Determination of net atomic charges using a modified partial equalization of orbital electronegativity method. III. Application to halogenated and aromatic molecules. 1482-1490 - Gyula Dömötör, M. I. Bán, László L. Stachó:
Experiences and practical hints on using the DDRP method, illustrated by the example of the H2 + H reaction. 1491-1497 - Modesto Orozco, William L. Jorgensen, F. Javier Luque:
Comparison of 6-31G*-based MST/SCRF and FEP evaluations of the free energies of hydration for small neutral molecules. 1498-1503 - Kenneth B. Wiberg, Paul R. Rablen:
Comparison of atomic charges derived via different procedures. 1504-1518 - Hafez Kobeissi, Chafia H. Trad, Majida Kobeissi:
"Full numerical" diatomic matrix elements: Simplified shooting method. 1519-1522 - Peter J. Gardner, Steve R. Preston, Rachel Siertsema, Derek Steele:
Ab initio molecular orbital studies for compounds of magnesium. 1523-1533 - Francesc Illas, L. Roset, J. M. Ricart, J. Rubio:
Basis-Modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces. 1534-1544 - Juan Frau, Josefa Donoso, Francisco Muñoz, Francisco García Blanco:
Theoretical calculations of β-lactam antibiotics. V. AM1 calculations of hydrolysis of cephalothin in gaseous phase and influence of the solvent. 1545-1552 - Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles, Marc Welker:
Use of molecular dynamics simulations with ab initio SCF calculations for the determination of the deuterium quadrupole coupling constant in liquid water and bond lengths in ice. 1553-1560 - Lawrence L. Griffin, David J. McAdoo, Santiago Olivella:
Evaluation of AM1-calculated radical cation ion-neutral complexes. 1561-1574 - Chris L. Waller, James D. McKinney:
Theoretical investigation into the potential of halogenated methanes to undergo reductive metabolism. 1575-1579
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