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Hit Expansion of a Noncovalent SARS-CoV‑2 Main Protease Inhibitor

ACS pharmacology & translational science, 2022-04, Vol.5 (4), p.255-265

2022

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Retention of Conformational Entropy upon Calmodulin Binding to Target Peptides Is Driven by Transient Salt Bridges

Biophysical journal, 2012-10, Vol.103 (7), p.1576-1584

2012

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The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase

Science (American Association for the Advancement of Science), 2016-05, Vol.352 (6288), p.953-958

2016

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Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes

The journal of physical chemistry. B, 2014-07, Vol.118 (29), p.8505-8512

2014

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Modulation of active site electronic structure by the protein matrix to control [NiFe] hydrogenase reactivity

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (43), p.24026-24033

2014

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An ab initio model of electron transport in hematite (α-Fe2O3) basal planes

The Journal of chemical physics, 2003-04, Vol.118 (14), p.6455-6466

2003

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Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase

Journal of chemical theory and computation, 2012-06, Vol.8 (6), p.2103-2114

2012

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Proton Dynamics on Goethite Nanoparticles and Coupling to Electron Transport

Journal of chemical theory and computation, 2015-04, Vol.11 (4), p.1715-1724

2015

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Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation

The journal of physical chemistry. B, 2006-08, Vol.110 (31), p.15582-15588

2006

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Characterization of Electronic Structure and Properties of a Bis(histidine) Heme Model Complex

Journal of the American Chemical Society, 2003-03, Vol.125 (9), p.2711-2717

2003

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Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (16), p.3292-3303

2004

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Aspects of Aqueous Iron and Manganese (II/III) Self-Exchange Electron Transfer Reactions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (24), p.5242-5248

2004

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Multiplet splittings and other properties from density functional theory: an assessment in iron-porphyrin systems

Molecular physics, 2005-01, Vol.103 (2-3), p.273-278

2005

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Reaction of hydroquinone with hematite: II. Calculated electron-transfer rates and comparison to the reductive dissolution rate

Journal of colloid and interface science, 2004-06, Vol.274 (2), p.442-450

2004

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Search for Stable Anions of Uracil−Water Clusters. Ab Initio Theoretical Studies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-11, Vol.101 (48), p.9152-9156

1997

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Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil

The Journal of chemical physics, 1999-06, Vol.110 (24), p.11876-11883

1999

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Structure Activity Relationship of Antiproliferative Agents using Multiple Linear Regression

Chemical biology & drug design, 2009-09, Vol.74 (3), p.309-316

2009

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CO2 Reduction Catalyzed by Nitrogenase: Pathways to Formate, Carbon Monoxide, and Methane

Inorganic chemistry, 2016-09, Vol.55 (17), p.8321-8330

2016

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Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach

Biochemistry (Easton), 2014-04, Vol.53 (14), p.2278-2285

2014

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Anions of the Hydrogen-Bonded Uracil Dimer. Ab Initio Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-07, Vol.103 (29), p.5784-5790

1999

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Modulation of active site electronic structure by the protein matrix to control [NiFe] hydrogenase reactivityElectronic supplementary information (ESI) available: [NiFe] per-residue root-mean-squared fluctuations, solvent-accessible surface area and secondary structure representations are tabulated in Table S1. [NiFe] trajectories can be obtained by contacting the corresponding author. See DOI: 10.1039/c4cp03518f

2014-10

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CO 2 Reduction Catalyzed by Nitrogenase: Pathways to Formate, Carbon Monoxide, and Methane

Inorganic chemistry, 2016-09, Vol.55 (17), p.8321-8330

2016

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Ab initio theoretical study of dipole–bound anions of molecular complexes: Water pentamer anions

The Journal of chemical physics, 1999-02, Vol.110 (8), p.3804-3810

1999

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Anomaly Detection over Streaming Data: Indy500 Case Study

2019 IEEE 12th International Conference on Cloud Computing (CLOUD), 2019, p.9-16

2019

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IEEE_Xplore

Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion

The Journal of chemical physics, 1997-10, Vol.107 (15), p.5788-5793

1997

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Hit Expansion of a Noncovalent SARS-CoV‑2 Main Protease Inhibitor

Retention of Conformational Entropy upon Calmodulin Binding to Target Peptides Is Driven by Transient Salt Bridges

The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase

Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes

Modulation of active site electronic structure by the protein matrix to control [NiFe] hydrogenase reactivity

An ab initio model of electron transport in hematite (α-Fe2O3) basal planes

Force-Field Development and Molecular Dynamics of [NiFe] Hydrogenase

Proton Dynamics on Goethite Nanoparticles and Coupling to Electron Transport

Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation

Characterization of Electronic Structure and Properties of a Bis(histidine) Heme Model Complex

Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate

Aspects of Aqueous Iron and Manganese (II/III) Self-Exchange Electron Transfer Reactions

Multiplet splittings and other properties from density functional theory: an assessment in iron-porphyrin systems

Reaction of hydroquinone with hematite: II. Calculated electron-transfer rates and comparison to the reductive dissolution rate

Search for Stable Anions of Uracil−Water Clusters. Ab Initio Theoretical Studies

Experimental and theoretical ab initio study of the influence of N-methylation on the dipole-bound electron affinities of thymine and uracil

Structure Activity Relationship of Antiproliferative Agents using Multiple Linear Regression

CO2 Reduction Catalyzed by Nitrogenase: Pathways to Formate, Carbon Monoxide, and Methane

Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach

Anions of the Hydrogen-Bonded Uracil Dimer. Ab Initio Theoretical Study

CO 2 Reduction Catalyzed by Nitrogenase: Pathways to Formate, Carbon Monoxide, and Methane

Ab initio theoretical study of dipole–bound anions of molecular complexes: Water pentamer anions

Anomaly Detection over Streaming Data: Indy500 Case Study

Ab initio theoretical study of dipole-bound anions of molecular complexes. Water trimer anion

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