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Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding

Cell, 2018-07, Vol.174 (3), p.672-687.e27

2018

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Shear driven formation of nano-diamonds at sub-gigapascals and 300 K

Carbon (New York), 2019-05, Vol.146, p.364-368

2019

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Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices

Journal of membrane science, 2013-03, Vol.431, p.79-85

2013

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Pulse Reverse Protocol for efficient suppression of dendritic micro-structures in rechargeable batteries

Electrochimica acta, 2021-01, Vol.367, p.137469, Article 137469

2021

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A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells

Biochemical and biophysical research communications, 2016-07, Vol.475 (3), p.295-300

2016

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Water adsorption on stepped ZnO surfaces from MD simulation

Surface science, 2010-05, Vol.604 (9), p.741-752

2010

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Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation

Biophysical journal, 2016-06, Vol.110 (12), p.2618-2629

2016

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Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation

Biosensors & bioelectronics, 2022-08, Vol.209, p.114222-114222, Article 114222

2022

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Genipin and pyrogallol: Two natural small molecules targeting the modulation of disordered proteins in Alzheimer's disease

Biomedicine & pharmacotherapy, 2023-12, Vol.168, p.115770-115770, Article 115770

2023

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Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes

Polymer (Guilford), 2018-01, Vol.134, p.125-142

2018

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Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field

Journal of membrane science, 2015-01, Vol.473 (C), p.85-93

2015

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Ab initio study of intrinsic point defects in PbTe: an insight into phase stability

Acta materialia, 2015-06, Vol.92 (C), p.72-80

2015

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Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli

Catalysis today, 2021-03, Vol.363, p.3-9

Goddard, William A

2021

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Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons

Journal of molecular catalysis. A, Chemical, 2006-05, Vol.251 (1), p.8-23

2006

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Non-adiabatic dynamics modeling framework for materials in extreme conditions

Mechanics of materials, 2015-11, Vol.90 (C), p.243-252

2015

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Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Carbon (New York), 2021-10, Vol.183, p.940-947

2021

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Synthesis and structure-activity relationships of quinolinone and quinoline-based P2X7 receptor antagonists and their anti-sphere formation activities in glioblastoma cells

European journal of medicinal chemistry, 2018-05, Vol.151, p.462-481

2018

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Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies

Bioorganic & medicinal chemistry letters, 2011-07, Vol.21 (13), p.3957-3961

2011

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The effect of different environments on Nafion degradation: Quantum mechanics study

Journal of membrane science, 2013-06, Vol.437, p.276-285

2013

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ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

Catalysis today, 2010-11, Vol.157 (1), p.71-76

2010

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Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods

Methods in cell biology, 2017, Vol.142, p.173-186

2017

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Predicted 3D structures for adenosine receptors bound to ligands: Comparison to the crystal structure

Journal of structural biology, 2010-04, Vol.170 (1), p.10-20

2010

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Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes

Journal of molecular biology, 2003-03, Vol.327 (3), p.745-757

2003

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Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements

Geochimica et cosmochimica acta, 2009-12, Vol.73 (24), p.7203-7225

2009

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Fracture toughness of thermoelectric materials

Materials science & engineering. R, Reports : a review journal, 2021-04, Vol.144, p.100607, Article 100607

2021

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Isolation of a Structural Mechanism for Uncoupling T Cell Receptor Signaling from Peptide-MHC Binding

Shear driven formation of nano-diamonds at sub-gigapascals and 300 K

Computational modeling of structure and OH-anion diffusion in quaternary ammonium polysulfone hydroxide – Polymer electrolyte for application in electrochemical devices

Pulse Reverse Protocol for efficient suppression of dendritic micro-structures in rechargeable batteries

A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells

Water adsorption on stepped ZnO surfaces from MD simulation

Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation

Performance of electrochemical immunoassays for clinical diagnostics of SARS-CoV-2 based on selective nucleocapsid N protein detection: Boron-doped diamond, gold and glassy carbon evaluation

Genipin and pyrogallol: Two natural small molecules targeting the modulation of disordered proteins in Alzheimer's disease

Predictive simulation of non-steady-state transport of gases through rubbery polymer membranes

Toward a process-based molecular model of SiC membranes: III. Prediction of transport and separation of binary gaseous mixtures based on the atomistic reactive force field

Ab initio study of intrinsic point defects in PbTe: an insight into phase stability

Quantum mechanics based mechanisms for selective activation of hydrocarbons by mixed metal oxide heterogeneous catalysts – A tribute to Robert Grasselli

Design and study of homogeneous catalysts for the selective, low temperature oxidation of hydrocarbons

Non-adiabatic dynamics modeling framework for materials in extreme conditions

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Synthesis and structure-activity relationships of quinolinone and quinoline-based P2X7 receptor antagonists and their anti-sphere formation activities in glioblastoma cells

Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: Synthesis, neuronal cell culture investigations, and CDK5 docking studies

The effect of different environments on Nafion degradation: Quantum mechanics study

ReaxFF Monte Carlo reactive dynamics: Application to resolving the partial occupations of the M1 phase of the MoVNbTeO catalyst

Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods

Predicted 3D structures for adenosine receptors bound to ligands: Comparison to the crystal structure

Protein Dynamics in a Family of Laboratory Evolved Thermophilic Enzymes

Isotopic fractionations associated with phosphoric acid digestion of carbonate minerals: Insights from first-principles theoretical modeling and clumped isotope measurements

Fracture toughness of thermoelectric materials

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