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Search Results - Rupakheti, Chetan
Search Results - Rupakheti, Chetan
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Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field
by
Rupakheti, Chetan R
,
MacKerell, Alexander D
,
Roux, Benoît
Published in
Journal of chemical theory and computation
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Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field
by
Lin, Fang-Yu
,
Huang, Jing
,
Pandey, Poonam
,
Rupakheti, Chetan
,
Li, Jing
,
Roux, Benoı̂t
,
MacKerell, Alexander D
Published in
Journal of chemical theory and computation
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Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian
by
Rupakheti, Chetan
,
Lamoureux, Guillaume
,
MacKerell, Alexander D.
,
Roux, Benoît
Published in
The Journal of chemical physics
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Strategy To Discover Diverse Optimal Molecules in the Small Molecule Universe
by
Rupakheti, Chetan
,
Virshup, Aaron
,
Yang, Weitao
,
Beratan, David N
Published in
Journal of chemical information and modeling
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Optimized Parameters for the Drude Polarizable Force Field for Small Organic Molecules
by
Rupakheti, Chetan
,
MacKerell, Alexander D.
,
Roux, Benoit
Published in
Biophysical journal
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Abstract 2536: AI-predicted protein structures improve deep learning models for bioactivity prediction in drug discovery
by
van den Bedem, Henry
,
de Oliveira, Saulo
,
Stafford, Kate
,
Rupakheti, Chetan
,
Rosnik, Andreana
Published in
The Journal of biological chemistry
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Optimized Lennard-Jones Parameters for Druglike Small Molecules
by
Boulanger, Eliot
,
Huang, Lei
,
Rupakheti, Chetan
,
MacKerell, Alexander D
,
Roux, Benoît
Published in
Journal of chemical theory and computation
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Modeling induction phenomena in amino acid cation–π interactions
by
Rupakheti, Chetan Raj
,
Roux, Benoît
,
Dehez, François
,
Chipot, Chris
Published in
Theoretical chemistry accounts
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Modeling induction phenomena in amino acid cation– $$\pi $$ π interactions
by
Rupakheti, Chetan Raj
,
Roux, Benoît
,
Dehez, François
,
Chipot, Chris
Published in
Theoretical chemistry accounts
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Optimized Lennard-Jones Parameters for Drug-Like Small Molecules
by
Boulanger, Eliot
,
Huang, Lei
,
Rupakheti, Chetan
,
MacKerell, Alexander D.
,
Roux, Benoît
Published in
Journal of chemical theory and computation
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Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes
by
Rupakheti, Chetan
,
Al-Saadon, Rachael
,
Zhang, Yuqi
,
Virshup, Aaron M
,
Zhang, Peng
,
Yang, Weitao
,
Beratan, David N
Published in
Journal of chemical theory and computation
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