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5

JCC
1998

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Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory

13 years 4 months ago

Automated selection of optimal Gaussian fits to arbitrary functions in electronic structure theory

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Claudine C. Tazartes, Christopher Radcliffe Anders...

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8

JCC
1998

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Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion

13 years 4 months ago

Development of a parallel molecular dynamics code on SIMD computers: Algorithm for use of pair list criterion

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Danilo Roccatano, R. Bizzarri, G. Chillemi, N. San...

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9

JCC
1998

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Searching for saddle points of potential energy surfaces by following a reduced gradient

13 years 4 months ago

Searching for saddle points of potential energy surfaces by following a reduced gradient

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Wolfgang Quapp, Michael Hirsch, Olaf Imig, Dietmar...

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11

JCC
1998

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Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field

13 years 4 months ago

Electrostatic model for infrared intensities in a spectroscopically determined molecular mechanics force field

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Kim Palmö, Samuel Krimm

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10

JCC
1998

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Free energy calculations in globular proteins: Methods to reduce errors

13 years 4 months ago

Free energy calculations in globular proteins: Methods to reduce errors

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Alfredo Di Nola, Axel T. Brünger

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10

JCC
1998

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Calculation of solvation free energy using RISM theory for peptide in salt solution

13 years 4 months ago

Calculation of solvation free energy using RISM theory for peptide in salt solution

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Masahiro Kinoshita, Yuko Okamoto, Fumio Hirata

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11

JCC
1998

46views more JCC 1998»

Optimizing efficiency of perturbative Monte Carlo method

13 years 4 months ago

Optimizing efficiency of perturbative Monte Carlo method

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Tom J. Evans, Thanh N. Truong

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7

JCC
1998

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Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions

13 years 4 months ago

Approach to regiochemistry using local softness in 1, 3-dipolar cycloadditions

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Asit K. Chandra, Minh Tho Nguyen

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10

JCC
1998

57views more JCC 1998»

Performance of parallel TURBOMOLE for density functional calculations

13 years 4 months ago

Performance of parallel TURBOMOLE for density functional calculations

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Malte Von Arnim, Reinhart Ahlrichs

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10

JCC
1998

71views more JCC 1998»

Docking small ligands in flexible binding sites

13 years 4 months ago

Docking small ligands in flexible binding sites

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: A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually swi...

Joannis Apostolakis, Andreas Plückthun, Amede...

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