Konrad Hinsen: The molecular modeling toolkit: A new approach to molecular simulations.
79-85
Nicolas Foloppe, Alexander D. MacKerell Jr.: All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data.
86-104
Alexander D. MacKerell Jr., Nilesh K. Banavali: All-atom empirical force field for nucleic acids: II. Application to molecular dynamics simulations of DNA and RNA in solution.
105-120
Masaaki Kawata, Masuhiro Mikami: Computationally efficient canonical molecular dynamics simulations by using a multiple time-step integrator algorithm combined with the particle mesh Ewald method and with the fast multipole method.
201-217
Marta Forés, Miquel Duran, Miquel Solà, Ludwik Adamowicz: Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison.
257-269
Emmanuelle Rousseau, Didier Mathieu: Atom equivalents for converting DFT energies calculated on molecular mechanics structures to formation enthalpies.
367-379
Kirsi Tappura, M. Lahtela-Kakkonen, Teleman: A new soft-core potential function for molecular dynamics applied to the prediction of protein loop conformations.
388-397
Giovanni Talarico, Peter H. M. Budzelaar, Anton W. Gal: Ethylene coordination, insertion, and chain transfer at a cationic aluminum center: A comparative study with Ab Initio correlated level and density functional methods.
398-410
Ludmila V. Moskaleva, Ming-Chang Lin: Unimolecular isomerization/decomposition of cyclopentadienyl and related bimolecular reverse process: ab initio MO/statistical theory study.
415-425
Luis Carballeira, Ignacio Pérez-Juste: An ab initio interpretation in gas phase and aqueous solution of the generalized anomeric effect in ROCR2NR2 (R = H, CH3).
462-477
Franck Fuster, Alain Sevin, Bernard Silvi: Determination of substitutional sites in heterocycles from the topological analysis of the electron localization function (ELF).
509-514
Willian R. Rocha, Wagner B. De Almeida: Carbonyl insertion reaction into the PtC bond in heterobimetallic Pt(SnCl3)(PH3)2(CO)(CH3) compound: Theoretical study.
668-674
Delanie Lamprecht, Gert J. Lamprecht: A molecular mechanics force field for rhodium(I) carbonyl phosphine complexes and its application on the oxidative addition reactions of these complexes.
692-703
Stephen P. Greatbanks, Jill E. Gready, Ajay C. Limaye, Alistair P. Rendell: Comparison of enzyme polarization of ligands and charge-transfer effects for dihydrofolate reductase using point-charge embedded ab initio quantum mechanical and linear-scaling semiempirical quantum mechanical methods.
788-811
Manish Kumar Shukla, S. K. Mishra, Anil Kumar, P. C. Mishra: An ab initio study of excited states of guanine in the gas phase and aqueous media: Electronic transitions and mechanism of spectral oscillations.
826-846
Johan Wouters: Use of theoretical descriptors to characterize cation- binding sites in (macro)molecules.
847-855
Jian Wu, Yuansheng Jiang: The valence bond calculations for conjugated hydrocarbons having 24-28 -electrons.
856-869
András Perczel, Attila G. Császár: Toward direct determination of conformations of protein building units from multidimensional NMR experiments I. A theoretical case study of For-Gly-NH2 and For-L-Ala-NH2.
882-900
Anthony S. Mitchell, Mark A. Spackman: Molecular surfaces from the promolecule: A comparison with Hartree-Fock ab initio electron density surfaces.
933-942
Thomas A. Baker, Gregory I. Gellene: A hybrid ab initio/free electron computational model for conjugated dye molecules: Simple cyanines and oxonols.
943-953
Junmei Wang, Piotr Cieplak, Peter A. Kollman: How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
1049-1074
Takashi Amisaki: Precise and efficient Ewald summation for periodic fast multipole method.
1075-1087
Carlo Adamo, Vincenzo Barone: Structures and properties of lanthanide and actinide complexes by a new density functional approach: Lanthanum, gadolinium, lutetium, and thorium halides as case studies.
1153-1166
Cristóbal Alhambra, Jiali Gao: Hydrogen-bonding interactions in the active site of a low molecular weight protein-tyrosine phosphatase.
1192-1203
Frank A. Momany, Julious L. Willett: Computational studies on carbohydrates: I. Density functional ab initio geometry optimization on maltose conformations.
1204-1219
Mona C. Wells, Robert R. Lucchese: Computing the superexchange electronic factor of electron transfer theory using a grid-based numerical method.
1262-1273
Asit K. Chandra, Tadafumi Uchimaru, Masaaki Sugie: Kinetics of the hydrogen abstraction reactions of 1, 1- and 1, 2-difluoroethane with hydroxyl radical: an ab initio study.
1305-1318
Volume 21, Number 15, 30 November 2000
Michael J. Holst, Nathan A. Baker, Feng Wang: Adaptive multilevel finite element solution of the Poisson-Boltzmann equation I. Algorithms and examples.
1319-1342
Michael J. Holst, Nathan A. Baker, Feng Wang: Adaptive multilevel finite element solution of the Poisson-Boltzmann equation II. Refinement at solvent-accessible surfaces in biomolecular systems.
1343-1352
Nenad Raos: Iterative method for finding the low-energy conformations based on the concept of molecular volumes.
1353-1360
Yuxiang Bu, Chengbu Liu: The orientation and distance-dependence analysis of the electron transfer reactivity: An electron correlation level investigation of Mn2+(H2O)2/Mn3+(H2O)2 system.
1387-1404
Rois Benassi, Fernando Taddei: Complete basis set model chemistry applied to molecules of increasing molecular complexity: Thermochemical properties of organic sulfur derivatives.
1405-1418
Volume 21, Number 16, December 2000
Thom Vreven, Keiji Morokuma: On the application of the IMOMO (integrated molecular orbital + molecular orbital) method.
1419-1432
Yirong Mo, Jiali Gao: Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water.
1458-1469
Joachim Sauer, Marek Sierka: Combining quantum mechanics and interatomic potential functions in ab initio studies of extended systems.
1470-1493
Stan J. A. van Gisbergen, Célia Fonseca Guerra, Evert Jan Baerends: Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory.
1511-1523
Philippe Y. Ayala, Gustavo E. Scuseria: Electron correlation in large molecular systems using the atomic orbital formalism. The case of intermolecular interactions in crystalline urea as an example.
1524-1531
Jana Khandogin, Anguang Hu, Darrin M. York: Electronic structure properties of solvated biomolecules: A quantum approach for macromolecular characterization.
1562-1571
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