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Alexander D Mackerell

Showing results (291-300 of 403) with videos related to

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Molecular Pharmaceutics|December 5, 2006
Chemical substituent effect on pyridine permeability and mechanistic insight from computational molecular descriptorsI-Jen Chen, Rajneesh Taneja, Daxu Yin, et al.
Drug Design, Development and Therapy|February 28, 2020
Optimization of a Benzothiazole Indolene Scaffold Targeting Bacterial Cell Wall AssemblyJay Chauhan, Wenbo Yu, Steven Cardinale, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic EthersIgor Vorobyov, Victor M Anisimov, Shannon Greene, et al.
Journal of Medicinal Chemistry|June 29, 2010
Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvementNian Huang, Rohit Kolhatkar, Yvonne Eyobo, et al.
Journal of Medicinal Chemistry|February 6, 2013
Small molecule antivirulents targeting the iron-regulated heme oxygenase (HemO) of P. aeruginosaKellie Hom, Geoffrey A Heinzl, Suntara Eakanunkul, et al.
Journal of Chemical Theory and Computation|January 24, 2013
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral anglesRobert B Best, Xiao Zhu, Jihyun Shim, et al.
Journal of Chemical Theory and Computation|May 8, 2014
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular DimersPrashant Kumar, Sławomir A Bojarowski, Katarzyna N Jarzembska, et al.
Molecules (Basel, Switzerland)|January 16, 2021
Specificity of Molecular Fragments Binding to S100B versus S100A1 as Identified by NMR and Site Identification by Ligand Competitive Saturation (SILCS)Brianna D Young, Wenbo Yu, Darex J Vera Rodríguez, et al.
Journal of Chemical Theory and Computation|March 4, 2025
Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training SetAnastasia Croitoru, Anmol Kumar, Jean-Christophe Lambry, et al.
Journal of the American Chemical Society|September 25, 2010
Holo-Ni(II)HpNikR is an asymmetric tetramer containing two different nickel-binding sitesAbby L West, Franz St John, Pedro E M Lopes, et al.
Pageof 41

Showing results (291-300 of 403) with videos related to

Sort By:
Pageof 41
Molecular Pharmaceutics|December 5, 2006
Chemical substituent effect on pyridine permeability and mechanistic insight from computational molecular descriptorsI-Jen Chen, Rajneesh Taneja, Daxu Yin, et al.
Drug Design, Development and Therapy|February 28, 2020
Optimization of a Benzothiazole Indolene Scaffold Targeting Bacterial Cell Wall AssemblyJay Chauhan, Wenbo Yu, Steven Cardinale, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic EthersIgor Vorobyov, Victor M Anisimov, Shannon Greene, et al.
Journal of Medicinal Chemistry|June 29, 2010
Complexes of bacterial nicotinate mononucleotide adenylyltransferase with inhibitors: implication for structure-based drug design and improvementNian Huang, Rohit Kolhatkar, Yvonne Eyobo, et al.
Journal of Medicinal Chemistry|February 6, 2013
Small molecule antivirulents targeting the iron-regulated heme oxygenase (HemO) of P. aeruginosaKellie Hom, Geoffrey A Heinzl, Suntara Eakanunkul, et al.
Journal of Chemical Theory and Computation|January 24, 2013
Optimization of the additive CHARMM all-atom protein force field targeting improved sampling of the backbone φ, ψ and side-chain χ(1) and χ(2) dihedral anglesRobert B Best, Xiao Zhu, Jihyun Shim, et al.
Journal of Chemical Theory and Computation|May 8, 2014
A Comparative Study of Transferable Aspherical Pseudoatom Databank and Classical Force Fields for Predicting Electrostatic Interactions in Molecular DimersPrashant Kumar, Sławomir A Bojarowski, Katarzyna N Jarzembska, et al.
Molecules (Basel, Switzerland)|January 16, 2021
Specificity of Molecular Fragments Binding to S100B versus S100A1 as Identified by NMR and Site Identification by Ligand Competitive Saturation (SILCS)Brianna D Young, Wenbo Yu, Darex J Vera Rodríguez, et al.
Journal of Chemical Theory and Computation|March 4, 2025
Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training SetAnastasia Croitoru, Anmol Kumar, Jean-Christophe Lambry, et al.
Journal of the American Chemical Society|September 25, 2010
Holo-Ni(II)HpNikR is an asymmetric tetramer containing two different nickel-binding sitesAbby L West, Franz St John, Pedro E M Lopes, et al.
Pageof 41