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46

JCC
2000

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A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening

14 years 11 months ago

A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening

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Steven M. LaValle, Paul W. Finn, Lydia E. Kavraki,...

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49

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JCC
2000

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Universal solvation model based on conductor-like screening model

14 years 11 months ago

Universal solvation model based on conductor-like screening model

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Derek M. Dolney, Gregory D. Hawkins, Paul Winget, ...

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71

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JCC
2000

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Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations

14 years 11 months ago

Melting behaviors of icosahedral metal clusters studied by Monte Carlo simulations

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Young Joo Lee, Jae Yeol Maeng, Eok-Kyun Lee, Bongs...

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67

JCC
2000

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Stabilization in neutral bicyclic sulfoxide compounds

14 years 11 months ago

Stabilization in neutral bicyclic sulfoxide compounds

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: Density Functional Theory (DFT) calculations at the B3LYP/6-31+G

Redouan El-Bergmi, José Antonio Dobado Jime...

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84

JCC
2000

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The molecular modeling toolkit: A new approach to molecular simulations

14 years 11 months ago

The molecular modeling toolkit: A new approach to molecular simulations

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The Molecular Modeling Toolkit is a library that implements common molecular simulation techniques, with an emphasis on biomolecular simulations. It uses modern software engineeri...

Konrad Hinsen

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