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Comparative analysis of the conformational profile of substance P using simulated annealing and molecular dynamics
- Pages: 1937-1952
- First Published: 29 September 2004
no
A force-field description of short-range repulsions for high density alkane molecular dynamics simulations
- Pages: 1953-1966
- First Published: 06 October 2004
no
An efficient hybrid explicit/implicit solvent method for biomolecular simulations†
- Pages: 1967-1978
- First Published: 06 October 2004
no
Enthalpies of formation of monoderivatives of hydrocarbons: Interaction of polar groups with an alkyl group
- Pages: 1979-1986
- First Published: 06 October 2004
no
Efficiency of the algorithms for the calculation of Slater molecular integrals in polyatomic molecules
- Pages: 1987-1994
- First Published: 07 October 2004
no
A hybrid method of molecular dynamics and harmonic dynamics for docking of flexible ligand to flexible receptor
- Pages: 1995-2005
- First Published: 07 October 2004
no
Scalable fine-grained parallelization of plane-wave–based ab initio molecular dynamics for large supercomputers
- Pages: 2006-2022
- First Published: 07 October 2004
no
Theoretical studies of structures and stabilities of a new odd-numbered fullerene dimer: C141
- Pages: 2023-2030
- First Published: 07 October 2004
no
Ribonucleotide activation by enzyme ribonucleotide reductase: Understanding the role of the enzyme
- Pages: 2031-2037
- First Published: 12 October 2004
no
Constant pH molecular dynamics in generalized Born implicit solvent
- Pages: 2038-2048
- First Published: 12 October 2004
no
Implementation and testing of stable, fast implicit solvation in molecular dynamics using the smooth-permittivity finite difference Poisson–Boltzmann method
- Pages: 2049-2064
- First Published: 12 October 2004
no
Solids modeled by ab initio crystal field methods, part 22: The Fock matrix transformed supermolecule model and the structure determination of D-erythronic acid-3,4-carbonate
- Pages: 2065-2072
- First Published: 13 October 2004
no
Prediction of physicochemical properties of organic molecules using van der Waals surface electrostatic potentials
- Pages: 2073-2079
- First Published: 13 October 2004