Journal of Computational Chemistry, Volume 25
Volume 25, Number 1, 15 January 2004
Sandeep Patel, Charles L. Brooks III: CHARMM fluctuating charge force field for proteins: I parameterization and application to bulk organic liquid simulations. 1-16- Stewart A. Adcock: Peptide backbone reconstruction using dead-end elimination and a knowledge-based forcefield. 16-27
- Nandou Lu, David A. Kofke, Thomas B. Woolf: Improving the efficiency and reliability of free energy perturbation calculations using overlap sampling methods. 28-40
- Luc Claes, Jean-Pierre François, Michael S. Deleuze: Theoretical study of the internal conversion of sulfoxide precursors of poly-isothianaphthene and related polymers. 40-50
- Haruhiko Fukaya, Taizo Ono: DFT-GIAO calculations of 19F NMR chemical shifts for perfluoro compounds. 51-60
- Michael J. McQuaid, Huai Sun, David Rigby: Development and validation of COMPASS force field parameters for molecules with aliphatic azide chains. 61-71
- Li Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, Chia-Chung Sun: Ab initio direct dynamics studies on the reaction of H atom with CH3CH2Cl. 72-82
- Ricard Casadesús, Miquel Moreno, Àngels González-Lafont, José M. Lluch, Matthew P. Repasky: Testing electronic structure methods for describing intermolecular H · · · H interactions in supramolecular chemistry. 99-105
- Takao Motoki, Akinobu Shiga: New reaction simulator LUMMOX and its application for prediction of catalytic activities. 106-111
- Martin Preuss, Wolf G. Schmidt, Kaori Seino, Jürgen Furthmüller, Friedhelm Bechstedt: Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentials. 112-122
- Juha Linnanto, Jouko Korppi-Tommola: Semiempirical PM5 molecular orbital study on chlorophylls and bacteriochlorophylls: Comparison of semiempirical, ab initio, and density functional results. 123-138
- Ivan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P. Repasky, William L. Jorgensen: Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogens. 138-150
- Bülent Balta, Viktorya Aviyente: Solvent effects on glycine. I. A supermolecule modeling of tautomerization via intramolecular proton transfer - Erratum. 151
Volume 25, Number 2, 30 January 2004
- Xavier Gironés, Ramon Carbó-Dorca: TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules. 153-159
- Nohad Gresh, Gen-Bin Shi: Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation. 160-168
- Ho-Jin Lee, Jong Hyun Kim, Hee Jung Jung, Kun-Young Kim, Eun-Jung Kim, Young-Sang Choi, Chang-Ju Yoon: Computational study of conformational preferences of thioamide-containing azaglycine peptides. 169-178
- Ayako Nakata, T. Baba, H. Takahashi, Hiromi Nakai: Theoretical study on the excited states of psoralen compounds bonded to a thymine residue. 179-188
- Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, F. Matthias Bickelhaupt: Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. 189-210
- Thomas S. Hofer, Hung T. Tran, Christian F. Schwenk, Bernd M. Rode: Characterization of dynamics and reactivities of solvated ions by ab initio simulations. 211-217
- Yue Zhang, Shaowen Zhang, Qian Shu Li: A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O CH2O + CH3. 218-226
- Susana Pereira, Pedro Alexandrino Fernandes, Maria João Ramos: Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2-azido-2-deoxyribonucleoside 5-diphosphates. 227-237
- Holger Gohlke, David A. Case: Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf. 238-250
- Qian-Shu Li, Chao Yang Wang: Direct dynamic study on the hydrogen abstraction reaction CH3CN + OH CH2CN + H2O. 251-257
- Zheng-Wang Qu, Hui Zhu, Ze-Sheng Li, Xing-Kang Zhang, Qi-Yuan Zhang: Density functional investigation of reaction of borohydride cation BH2+ with propylene. 258-264
- Michael Feig, Alexey Onufriev, Michael S. Lee, Wonpil Im, David A. Case, Charles L. Brooks III: Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures. 265-284
- Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre: Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. 308
- Yi-Gui Wang, Chérif F. Matta, Nick Henry Werstiuk: Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation. 309-459
Volume 25, Number 3, February 2004
- Vladimir Pelmenschikov, Kyung-Bin Cho, Per E. M. Siegbahn: Class I ribonucleotide reductase revisited: The effect of removing a proton on Glu441. 311-321
- Jennifer I. Chavez, Maira M. Carrillo, Kyle A. Beran: Isomers of C20: An energy profile III. 322-327
- Robert J. Harrison: Krylov subspace accelerated inexact Newton method for linear and nonlinear equations. 328-334
- Jií Kolafa: Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. 335-342
- Vinzenz Bachler: A simple computational scheme for obtaining localized bonding schemes and their weights from a CASSCF wave function. 343-367
- A. N. Artemyev, Eduardo V. Ludeña, Valentin V. Karasiev, Antonio J. Hernández: A finite B-spline basis set for accurate diatomic molecule calculations. 368-374
- Luca Frediani, Roberto Cammi, Christian Silvio Pomelli, Jacopo Tomasi, Kenneth Ruud: New developments in the symmetry-adapted algorithm of the Polarizable Continuum Model. 375-385
- Ivan Infante, Lucas Visscher: QM/MM study of aqueous solvation of the uranyl fluoride [UO2F42-] complex. 386-392
- Marco Cecchini, Peter Kolb, Nicolas Majeux, Amedeo Caflisch: Automated docking of highly flexible ligands by genetic algorithms: A critical assessment. 412-422
- Li Sheng, Ze-Sheng Li, Jing-Yao Liu, Jing-Fa Xiao, Chia-Chung Sun: Theoretical study on the rate constants for the C2H5 + HBr C2H6 + Br reaction. 423-428
- Rachel Crespo-Otero, Luis A. Montero, Giselle Rosquete, J. Alexander Padrón-García, Raúl H. González-Jonte: Theoretical model of internal rotation in monosubstituted derivatives of furfural. 429-438
- Xavier Fradera, Miquel Solà: Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory. 439-446
- Shingo Urata, Seiji Tsuzuki, Akira Takada, Masuhiro Mikami, Tadafumi Uchimaru, Akira Sekiya: Analysis of the intermolecular interactions between CH3OCH3, CF3OCH3, CF3OCF3, and CH2F2, CHF3. 447-459
- Ayako Nakata, T. Baba, H. Takahashi, Hiromi Nakai: Theoretical study on the excited states of psoralen compounds bonded to a thymine residue. 309
Volume 25, Number 4, March 2004
- Yi Ren, San-Yan Chu: Modified Gaussian-2 level investigation of the identity ion-pair SN2 reactions of lithium halide and methyl halide with inversion and retention mechanisms. 461-471
- Lingchun Song, Wei Wu, Qianer Zhang, Sason Shaik: A practical valence bond method: A configuration interaction method approach with perturbation theoretic facility. 472-478
- Emilio Gallicchio, Ronald M. Levy: AGBNP: An analytic implicit solvent model suitable for molecular dynamics simulations and high-resolution modeling. 479-499
- Xiang-Yuan Li, Ke-Xiang Fu: Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium. 500-509
- Evangelos A. Coutsias, Chaok Seok, Matthew P. Jacobson, Ken A. Dill: A kinematic view of loop closure. 510-528
- Mitsunori Ikeguchi: Partial rigid-body dynamics in NPT, NPAT and NPT ensembles for proteins and membranes. 529-541
- Michael J. Liddell, Davor Margetic, Anthony S. Mitchell, Ronald N. Warrener: An AM1 semiempirical study of host-guest complexation in hemicarcerand complexes. 542-557
- Li Wang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun: Direct ab initio dynamics studies on the hydrogen-abstraction reactions of OH radicals with HOX (X = F, Cl, and Br). 558-564
- S. Banu Ozkan, Hagai Meirovitch: Conformational search of peptides and proteins: Monte Carlo minimization with an adaptive bias method applied to the heptapeptide deltorphin. 565-572
- Francisco Corzana, Mohammed S. Motawia, Catherine Hervé du Penhoat, Serge Pérez, Sarah M. Tschampel, Robert J. Woods, Søren Balling Engelsen: A hydration study of (1->4) and (1->6) linked alpha-glucans by comparative 10 ns molecular dynamics simulations and 500-MHz NMR. 573-586
- Johannes Neugebauer, Markus Reiher: Vibrational center-ligand couplings in transition metal complexes. 587-597
- Shinichi Yamabe, Noriko Tsuchida: A computational study of the role of hydrogen bonds in SN1 and E1 reactions. 598-608
- Maxim Totrov: Accurate and efficient generalized born model based on solvent accessibility: Derivation and application for LogP octanol/water prediction and flexible peptide docking. 609-619
Volume 25, Number 5, 15 April 2004
- Martin Saunders: Stochastic search for isomers on a quantum mechanical surface. 621-626
- Richard I. Maurer, Christopher A. Reynolds: A multilayered approach to approximating solute polarization. 627-631
- Zheng Yuan, John S. Mattick, Rohan D. Teasdale: SVMtm: Support vector machines to predict transmembrane segments. 632-636
- John Cullen: Performance of the Harris functional for extended basis sets at the Hartree-Fock and density functional levels. 637-648
- Siân T. Howard, Colin D. Abernethy: Intramolecular CHCcarbene hydrogen bonds and competing interactions in monoprotonated tripodal carbenes. 649-659
- Ali Khalaf Al-Matar, David A. Rockstraw: A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters. 660-668
- Michael Patra, Mikko Karttunen: Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: Diffusion, free energy of hydration, and structural properties. 678-689
- Bülent Balta, Viktorya Aviyente: Solvent effects on glycine II. Water-assisted tautomerization. 690-703
- Piotr Zarzycki, Robert Charmas, Pawel Szabelski: Study of proton adsorption at heterogeneous oxide/electrolyte interface. Prediction of the surface potential using Monte Carlo simulations and 1-pK approach. 704-711
- Eran Eyal, Rafael Najmanovich, Brendan J. McConkey, Marvin Edelman, Vladimir Sobolev: Importance of solvent accessibility and contact surfaces in modeling side-chain conformations in proteins. 712-724
- Kazuhiro Ishida: Accurate and fast algorithm of the molecular incomplete gamma function with a complex argument. 739-748
- Harry A. Stern: Simple algorithm for isothermal-isobaric molecular dynamics. 749-761
- M. Michael Gromiha, Shandar Ahmad, Makiko Suwa: Neural network-based prediction of transmembrane -strand segments in outer membrane proteins. 762-767
- M. K. Shukla, Jerzy Leszczynski: TDDFT investigation on nucleic acid bases: Comparison with experiments and standard approach. 768-778
Volume 25, Number 6, 30 April 2004
- Matthias Keil, Thomas E. Exner, Jürgen Brickmann: Pattern recognition strategies for molecular surfaces: III. Binding site prediction with a neural network. 779-789
- David Curcó, Carlos Alemán: Performance of SuSi: A method for generating atomistic models of amorphous polymers based on a random search of energy minima. 790-798
- Rochus Schmid: Car-Parrinello simulations with a real space method. 799-812
- Jun Zeng, Daiqian Xie: Hydrogen bonding and solvent effects on the lowest 1(n, *) excitations of triazines in water. 813-822
- Nohad Gresh, Sherif A. Kafafi, Jean-François Truchon, Dennis R. Salahub: Intramolecular interaction energies in model alanine and glycine tetrapeptides. Evaluation of anisotropy, polarization, and correlation effects. A parallel ab initio HF/MP2, DFT, and polarizable molecular mechanics study. 823-834
- Xiang-Yuan Li, Ke-Xiang Fu, Quan Zhu, Min-Hua Shan: Continuous medium theory for nonequilibrium solvation: II. Interaction energy between solute charge and reaction field and single-sphere model for spectral shift. 835-842
- Jinn-Moon Yang: Development and evaluation of a generic evolutionary method for protein-ligand docking. 843-857
- Ricardo L. Mancera, Per Källblad, Nikolay P. Todorov: Ligand-protein docking using a quantum stochastic tunneling optimization method. 858-864
- Yang Zhang, Jeffrey Skolnick: SPICKER: A clustering approach to identify near-native protein folds. 865-871
- Dmitri G. Fedorov, Ryan M. Olson, Kazuo Kitaura, Mark S. Gordon, Shiro Koseki: A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO). 872-880
- Fabien Pascale, Claudio M. Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi: The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. 888-897
Volume 25, Number 7, May 2004
- Yi Zhao, Wenguo Xu, Qian-Shu Li, Yaoming Xie, Henry F. Schaefer III: The arsenic clusters Asn (n = 1-5) and their anions: Structures, thermochemistry, and electron affinities. 907-920
- Anatoliy Volkov, Philip Coppens: Calculation of electrostatic interaction energies in molecular dimers from atomic multipole moments obtained by different methods of electron density partitioning. 921-934
- Alexander H. Boschitsch, Marcia O. Fenley: Hybrid boundary element and finite difference method for solving the nonlinear Poisson-Boltzmann equation. 935-955
- Juan Cortés, Thierry Siméon, Magali Remaud-Siméon, Vinh Tran: Geometric algorithms for the conformational analysis of long protein loops. 956-967
- Xiaoping Han, Yue Zhang, Huibin Xu: First-principles pair potentials across the metal-ceramic interface. 968-973
- Massimiliano Aschi, Costantino Zazza, Riccardo Spezia, Cecilia Bossa, Alfredo Di Nola, Maurizio Paci, Andrea Amadei: Conformational fluctuations and electronic properties in myoglobin. 974-984
- Arnaud Blondel: Ensemble variance in free energy calculations by thermodynamic integration: Theory, optimal Alchemical path, and practical solutions. 985-993
- Mihai V. Putz, Nino Russo, Emilia Sicilia: On the applicability of the HSAB principle through the use of improved computational schemes for chemical hardness evaluation. 994-1003
Volume 25, Number 8, June 2004
- Olgun Guvench, Charles L. Brooks III: Efficient approximate all-atom solvent accessible surface area method parameterized for folded and denatured protein conformations. 1005-1014
- Nathalie Basdevant, Daniel Borgis, Tap Ha-Duong: A semi-implicit solvent model for the simulation of peptides and proteins. 1015-1029
- Delano P. Chong, Erik Van Lenthe, Stan J. A. van Gisbergen, Evert Jan Baerends: Even-tempered slater-type orbitals revisited: From hydrogen to krypton. 1030-1036
- Henk Bekker, Jur P. van den Berg, Tsjerk A. Wassenaar: A method to obtain a near-minimal-volume molecular simulation of a macromolecule, using periodic boundary conditions and rotational constraints. 1037-1046
- Anil Kumar, Michaela Knapp-Mohammady, P. C. Mishra, Sándor Suhai: A theoretical study of structures and electron affinities of radical anions of guanine-cytosine, adenine-thymine, and hypoxanthine-cytosine base pairs. 1047-1059
- Arturo Robertazzi, James A. Platts: Hydrogen bonding, solvation, and hydrolysis of cisplatin: A theoretical study. 1060-1067
- Abdallah Sayyed-Ahmad, Kagan Tuncay, Peter J. Ortoleva: Efficient solution technique for solving the Poisson-Boltzmann equation. 1068-1074
- Leslaw K. Bieniasz: Improving the accuracy of the spatial discretization in finite-difference electrochemical kinetic simulations, by means of the extended Numerov method. 1075-1083
- András Perczel, Péter Hudáky, Anna K. Füzéry, Imre G. Csizmadia: Stability issues of covalently and noncovalently bonded peptide subunits. 1084-1100
- Zlatko Vasilkoski, David L. Weaver: Diffusion-collision model algorithms for protein folding kinetics. 1101-1107
Volume 25, Number 9, 15 July 2004
- Publisher's note: Sir John A. Pople, 1925-2004. 1108
- J. Ulises Reveles, Andreas M. Köster: Geometry optimization in density functional methods. 1109-1116
- Andy Becue, Nathalie Meurice: Evaluation of the protein solvent-accessible surface using reduced representations in terms of critical points of the electron density. 1117-1126
- Ming Lei, Maria I. Zavodszky, Leslie A. Kuhn, M. F. Thorpe: Sampling protein conformations and pathways. 1133-1148
- Genyuan Li, Jacqueline Schoendorf, Tak-San Ho, Herschel Rabitz: Multicut-HDMR with an application to an ionospheric model. 1149-1156
- Junmei Wang, Romain M. Wolf, James W. Caldwell, Peter A. Kollman, David A. Case: Development and testing of a general amber force field. 1157-1174
- Hiroaki Umeda, Shiro Koseki, Umpei Nagashima: Improvement of parallelization performance of GAMESS: Global sum and (semi-)direct integral calculation in multireference perturbation calculation. 1175-1183
- Jia-Xu Zhang, Jing-Yao Liu, Ze-Sheng Li, Chia-Chung Sun: Theoretical study on the mechanism of the 1CHCl + NO2 reactions. 1184-1190
- Sergio Aragon: A precise boundary element method for macromolecular transport properties. 1191-1205
- Christopher C. Lovallo, Mariusz Klobukowski: Improved model core potentials for the second- and third-row transition metals. 1206-1213
Volume 25, Number 10, 30 July 2004
- Ignacio Fdez. Galván, M. E. Martín, M. A. Aguilar: A new method to locate saddle points for reactions in solution by using the free-energy gradient method and the mean field approximation. 1227-1233
- David Muñoz, Coen de Graaf, Francesc Illas: Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study. 1234-1241
- Martin Almlöf, Bjørn O. Brandsdal, Johan Åqvist: Binding affinity prediction with different force fields: Examination of the linear interaction energy method. 1242-1254
- Nisanth N. Nair, Thomas Bredow, Karl Jug: Molecular dynamics implementation in MSINDO: Study of silicon clusters. 1255-1263
- K. Fiaty, C. Charcosset, B. Perrin, R. Couturier, B. Maïsterrena: ATP-dependent active transport simulations based on a phosphatase-channel-kinase membrane structure. 1264-1276
- Wolfgang Quapp: Reaction pathways and projection operators: Application to string methods. 1277-1285
- Susana Pereira, Pedro Alexandrino Fernandes, Maria João Ramos: Mechanism for ribonucleotide reductase inactivation by the anticancer drug gemcitabine. 1286-1294
- Robert M. Dirks, Niles A. Pierce: An algorithm for computing nucleic acid base-pairing probabilities including pseudoknots. 1295-1304
- Gordon M. Crippen: Cluster distance geometry of polypeptide chains. 1305-1312
Volume 25, Number 11, August 2004
- Yuri A. Kosinsky, Pavel E. Volynsky, Philippe Lagant, Gérard Vergoten, Ei-Ichiro Suzuki, Alexander S. Arseniev, Roman G. Efremov: Development of the force field parameters for phosphoimidazole and phosphohistidine. 1313-1321
- Marina Udier-Blagovi, Patricia Morales De Tirado, Shoshannah A. Pearlman, William L. Jorgensen: Accuracy of free energies of hydration using CM1 and CM3 atomic charges. 1322-1332
- Roberto Improta, Vincenzo Barone: Assessing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions. 1333-1341
- Kenneth B. Wiberg: Basis set effects on calculated geometries: 6-311++G** vs. aug-cc-pVDZ. 1342-1346
- Jaime Fernández Rico, R. López, Ignacio Ema, Guillermo Ramírez: Electrostatic potentials and fields from density expansions of deformed atoms in molecules. 1347-1354
- Jaime Fernández Rico, R. López, Guillermo Ramírez, Ignacio Ema, E. V. Ludeña: Analytical method for the representation of atoms-in-molecules densities. 1355-1363
- Gennady N. Chuev, Maxim V. Fedorov: Wavelet algorithm for solving integral equations of molecular liquids. A test for the reference interaction site model. 1369-1377
- Aisha El-Sherbiny, Raymond A. Poirier: An evaluation of the radial part of numerical integration commonly used in DFT. 1378-1384
- Dawoon Jung, Jie Floyd, Tamara M. Gund: A comparative molecular field analysis (CoMFA) study using semiempirical, density functional, ab initio methods and pharmacophore derivation using DISCOtech on sigma 1 ligands. 1385-1399
- Alexander D. MacKerell Jr., Michael Feig, Charles L. Brooks III: Extending the treatment of backbone energetics in protein force fields: Limitations of gas-phase quantum mechanics in reproducing protein conformational distributions in molecular dynamics simulations. 1400-1415
- Peter A. Sims, Chung F. Wong, James Andrew McCammon: Charge optimization of the interface between protein kinases and their ligands. 1416-1429
Volume 25, Number 12, September 2004
- Yun Xiang, Da W. Zhang, John Z. H. Zhang: Fully quantum mechanical energy optimization for protein-ligand structure. 1431-1437
- Jörg-Rüdiger Hill, Johann Plank: Retardation of setting of plaster of Paris by organic acids: Understanding the mechanism through molecular modeling. 1438-1448
- Hui Li, Jan H. Jensen: Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation. 1449-1462
- Stefan Grimme: Accurate description of van der Waals complexes by density functional theory including empirical corrections. 1463-1473
- Tim N. Heinz, Philippe H. Hünenberger: A fast pairlist-construction algorithm for molecular simulations under periodic boundary conditions. 1474-1486
- Daiqian Xie, Jun Zeng: Hydrogen bonding and solvatochromatic shift of the lowest 1(n, *) excitation of s-tetrazine in its hydrated clusters and dilute solutions. 1487-1495
- Bahram Hemmateenejad, Mohammad A. Safarpour, Ramin Miri, Fariba Taghavi: Application of ab initio theory to QSAR study of 1, 4-dihydropyridine-based calcium channel blockers using GA-MLR and PC-GA-ANN procedures. 1495-1503
- Sandeep Patel, Alexander D. MacKerell Jr., Charles L. Brooks III: CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model. 1504-1514
- Leslaw K. Bieniasz: A fourth-order accurate, Numerov-type, three-point finite-difference discretization of electrochemical reaction-diffusion equations on nonuniform (exponentially expanding) spatial grids in one-dimensional space geometry. 1515-1521
- Ilona Hudáky, Péter Hudáky, András Perczel: Solvation model induced structural changes in peptides. A quantum chemical study on Ramachandran surfaces and conformers of alanine diamide using the polarizable continuum model. 1522-1531
- Christian Silvio Pomelli: A tessellationless integration grid for the polarizable continuum model reaction field. 1532-1541
- Xavier López, Jorge A. Fernández, Susanna Romo, Jean François Paul, Leonid Kazansky, Josep M. Poblet: Are the solvent effects critical in the modeling of polyoxoanions? 1542-1549
Volume 25, Number 13, October 2004
- Holger Merlitz, Thomas Herges, Wolfgang Wenzel: Fluctuation analysis and accuracy of a large-scale in silico screen. 1568-1575
- Chinapong Kritayakornupong, Kristof Plankensteiner, Bernd M. Rode: Structure and dynamics of the Cr(III) ion in aqueous solution: Ab initio QM/MM molecular dynamics simulation. 1576-1583
- Alexander D. MacKerell Jr.: Empirical force fields for biological macromolecules: Overview and issues. 1584-1604
- Eric F. Pettersen, Thomas D. Goddard, Conrad C. Huang, Gregory S. Couch, Daniel M. Greenblatt, Elaine C. Meng, Thomas E. Ferrin: UCSF Chimera - A visualization system for exploratory research and analysis. 1605-1612
- Felix Autenrieth, Emad Tajkhorshid, Jerome Baudry, Zaida Luthey-Schulten: Classical force field parameters for the heme prosthetic group of cytochrome c. 1613-1622
- Jason Wagoner, Nathan A. Baker: Solvation forces on biomolecular structures: A comparison of explicit solvent and Poisson-Boltzmann models. 1623-1629
- Richard E. Gillilan, Ryan H. Lilien: Optimization and dynamics of protein-protein complexes using B-splines. 1630-1646
- Maria Del Carmen Michelini, Nino Russo, Mohammad Esmaïl Alikhani, Bernard Silvi: Energetic and topological analysis of the reaction of Mo and Mo2 with NH3, C2H2, and C2H4 molecules. 1647-1655
- Chris Oostenbrink, Alessandra Villa, Alan E. Mark, Wilfred F. van Gunsteren: A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6. 1656-1676
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