O. Castell, V. M. García, C. Bo, R. Caballol: Relative stability of the 3A2, 1A2, and 1A1 states of phenylnitrene: A difference-dedicated configuration interaction calculation.
42-48
D. Delfini, C. Nicolini, E. A. Carrara: Performance analysis of the double-iterated Kalman filter for molecular structure estimation.
74-86
Dirk Bakowies, Walter Thiel: Semiempirical treatment of electrostatic potentials and partial charges in combined quantum mechanical and molecular mechanical approaches.
87-108
Alesia Sawyer, Erica Sullivan, Yitbarek H. Mariam: A semiempirical computational study of electron transfer reactivity of one- vs. two-ring model systems for anthracycline pharmacophores. I. A rationale for mode of action.
204-225
Takeshi Kikuchi: Inter-C atomic potentials derived from the statistics of average interresidue distances in proteins: Application to bovine pancreatic trypsin inhibitor.
226-237
Seunho Jung, Dugki Min, Rawle I. Hollingsworth: A metropolis Monte Carlo method for analyzing the energetics and dynamics of lipopolysaccharide supramolecular structure and organization.
238-249
Grant Heffelfinger, Martin E. Lewitt: A comparison between two massively parallel algorithms for Monte Carlo computer simulation: An investigation in the grand canonical ensemble.
250-265
Dan Harris, Gilda Loew: Comparative study of free energies of solvation of phenylimidazole inhibitors of cytochrome P450cam by free energy simulation, AMSOL, and Poisson Boltzmann methods.
273-288
Gyula Dömötör, Miklós I. Bán, László L. Stachó: Theoretical and practical aspects of the convergence properties of the dynamically defined reaction path method.
289-297
Branko S. Jursic, Zoran Zdravkovski: An ab initio study of heterodienophiles addition to 2, 3-diaza-1, 3-butadiene: An example of endo-lone-pair effect on the reaction energy barrier.
298-305
Jian Shen, John Wendoloski: Electrostatic binding energy calculation using the finite difference solution to the linearized Poisson-Boltzmann equation: Assessment of its accuracy.
350-357
Daniel E. Platt, B. David Silverman: Registration, orientation, and similarity of molecular electrostatic potentials through multipole matching.
358-366
Marek Freindorf, Jiali Gao: Optimization of the Lennard-Jones parameters for a combined ab initio quantum mechanical and molecular mechanical potential using the 3-21G basis set.
386-395
Ulf Berg, Nina Bladh: Molecular mechanics calculations of conjugated amides and an ab initio investigation of acrylamide and its -amino derivative: Conformational analysis and rotational barriers.
396-408
Michael Falk, Peter F. Spierenburg, John A. Walter: Determination of the stereochemistry of natural products from nuclear magnetic resonance data by constrained molecular dynamics.
409-417
P. Ballestrero, Pierpaolo Baglietto, C. Ruggiero: Molecular dynamics for proteins: Performance evaluation on massively parallel computers based on mesh networks using a space decomposition approach.
469-475
Shigeru Endo, Junichi Higo, Kuniaki Nagayama, Hiroshi Wako: New implementation of and the modeling by the extended simulated annealing process to structures of T4 lysozyme mutants at the 86th residue.
476-488
Volume 17, Numbers 5-6, 1996
Thomas A. Halgren: Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94.
490-519
Thomas A. Halgren: Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular. interactions.
520-552
Thomas A. Halgren: Merck molecular force field. III. Molecular geometries and vibrational frequencies for MMFF94.
553-586
Thomas A. Halgren: Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules.
616-641
John R. Kneisler, Norman L. Allinger: Ab initio and density functional theory study of structures and energies for dimethoxymethane as a model for the anomeric effect.
757-766
Gábor I. Csonka, Pal Hencsei: The structure of 1-chlorosilatrane: An ab initio molecular orbital and a density functional theory study.
767-780
András Perczel, Ödön Farkas, Imre G. Csizmadia: Peptide models XVI. The identification of selected HCO - L - SER - NH2 conformers via a systematic grid search using ab initio potential energy surfaces.
821-834
Branko S. Jursic: Density functional Gaussian-type orbital approach in theoretical study of S2F2 isomerization.
835-840
Jirí Sponer, Jerzy Leszczynski, Pavel Hobza: Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations.
841-850
Xiaoping Cao, Muzhen Liao, Xuejun Chen, Bo Li: Molecular symmetry and ab initio calculations. II. Symmetry-Matrix and symmetry-Supermatrix in the Dirac-Fock method.
851-863
Randy J. Zauhar, Alexandre Varnek: A fast and Space-Efficient boundary element method for computing electrostatic and hydration effects in large molecules.
864-877
Shuzo Yoshioki: Internal dynamics of a globular protein in water.
878-887
Jon Baker, Fora Chan: The location of transition states: A comparison of Cartesian, Z-matrix, and natural internal coordinates.
888-904
Masaki Tomimoto, Nobuhiro Go, Hiroshi Wako: Conformational analysis of nucleic acid molecules with flexible furanose rings in dihedral angle space.
910-917
Volume 17, Number 8, June 1996
A. A. Buchachenko, A. Yu. Baisogolov, N. F. Stepanov: Decoupling approximations for quantum vibrational predissociation dynamics: The tests on the low-level golden rule approaches for some rare gas - Cl2, ICl complexes.
919-930
Guyan Liang, Peter C. Fox, J. Phillip Bowen: Parameter analysis and refinement toolkit system and its application in MM3 parameterization for phosphine and its derivatives.
940-953
Wendell Forst: Sum and density of states of polyatomic systems with hindered rotors.
954-961
Karl-Heinz Ott, Bernd Meyer: Parametrization of GROMOS force field for oligosaccharides and assessment of efficiency of molecular dynamics simulations.
1068-1084
Christophe Chipot, Peter A. Kollman, David A. Pearlman: Alternative approaches to potential of mean force calculations: Free energy perturbation versus thermodynamic integration. Case study of some representative nonpolar interactions.
1112-1131
Arnaud Blondel, Martin Karplus: New formulation for derivatives of torsion angles and improper torsion angles in molecular mechanics: Elimination of singularities.
1132-1141
Paul Beroza, D. R. Fredkin: Calculation of amino acid pKaS in a protein from a continuum electrostatic model: Method and sensitivity analysis.
1229-1244
Marc F. Lensink, Janez Mavri, Herman J. C. Berendsen: Simultaneous integration of mixed quantum-classical systems by density matrix evolution equations using interaction representation and adaptive time step integrator.
1287-1295
Romano T. Kroemer, Peter Hecht, Klaus R. Liedl: Different electrostatic descriptors in comparative molecular field analysis: A comparison of molecular electrostatic and coulomb potentials.
1296-1308
George L. Heard, Brian F. Yates: Hybrid supermolecule-polarizable continuum approach to solvation: Application to the mechanism of the Stevens rearrangement.
1444-1452
Betty Cheng, Akbar Nayeem, Harold A. Scheraga: From secondary structure to three-dimensional structure: Improved dihedral angle probability distribution function for use with energy searches for native structures of polypeptides and proteins.
1453-1480
Nohad Gresh, David R. Garmer: Comparative binding energetics of Mg2+, Ca2+, Zn2+, and Cd2+ to biologically relevant ligands: Combined ab initio SCF supermolecule and molecular mechanics investigation.
1481-1495
Volume 17, Number 13, October 1996
M. Danielewski, R. Filipek: Generalized solution of interdiffusion problem: Optimal approach for multicomponent bounded systems.
1497-1507
Martina Kieninger, Sándor Suhai: Conformational and energetic properties of the ammonia dimer - comparison of post-Hartree - Fock and density functional methods.
1508-1519
Alexandre Varnek, Georges Wipff: Theoretical calculations of extraction selectivity: Alkali cation complexes of calix[4]-bis-crown6 in pure water, chloroform, and at a water/chloroform interface.
1520-1531
João Pedro Braga, J. C. Belchior: Normalization of the Fox - Goodwin algorithm to calculate scattering matrices in an adiabatic basis at low and high collision energies.
1559-1563
David Feller: The role of databases in support of computational chemistry calculations.
1571-1586
Volume 17, Number 14, 15 November 1996
Johan Åqvist: Calculation of absolute binding free energies for charged ligands and effects of long-range electrostatic interactions.
1587-1597
Peter L. Cummins, Jill E. Gready: Solvent effects in active-site molecular dynamics simulations on the binding of 8-methyl-N5-deazapterin and 8-methylpterin to dihydrofolate reductase.
1598-1611
B. Craig Taverner: Improved algorithm for accurate computation of molecular solid angles.
1612-1623
Chuan-Bao Zhu, Ji-Min Yan: Investigation of interaction in C60 embedded complexes (X@C60) (X = alkali or halogen) at a series of radial positions by Buckingham potential function.
1624-1632
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