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20

JCC
1998

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

13 years 11 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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28

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 11 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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24

JCC
1998

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

13 years 11 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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28

JCC
1998

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

13 years 11 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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25

JCC
1998

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Free energy calculations in globular proteins: Methods to reduce errors

13 years 11 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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26

JCC
1998

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

13 years 11 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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34

JCC
1998

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Optimizing efficiency of perturbative Monte Carlo method

13 years 11 months ago

Optimizing efficiency of perturbative Monte Carlo method

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Tom J. Evans, Thanh N. Truong

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20

JCC
1998

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

13 years 11 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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25

JCC
1998

57views more JCC 1998»

Performance of parallel TURBOMOLE for density functional calculations

13 years 11 months ago

Performance of parallel TURBOMOLE for density functional calculations

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Malte Von Arnim, Reinhart Ahlrichs

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39

JCC
1998

71views more JCC 1998»

Docking small ligands in flexible binding sites

13 years 11 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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