2020Cryo-EM Structures Delineate a pH-Dependent Switch that Mediates Endosomal Positioning of SARS-CoV-2 Spike Receptor-Binding DomainsJared SampsonRichard Friesnerand co-workersIn-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte CarloJohn L. WeberEmily ChurchillEvan J. ArthurAndrew PunShiwei ZhangRichard A. FriesnerLuis CamposDavid R. ReichmanJames SheeMultiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone ReactionManoj KumarJames SheeBenjamin RudshteynDavid R. ReichmanRichard A. FriesnerCharles E. MillerJoseph S. FranciscoPredicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte CarloBenjamin RudshteynDilek CoskunJohn L. WeberEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerA Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand BindingEdward B. MillerRichard A Friesnerand co-workersAccurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiment and Benchmark Quantum Chemical CalculationsGuangqi LiBenjamin RudshteynJames SheeJohn L. WeberDilek CoskunArt D. BochevarovRichard A. Friesner2019Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte CarloJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerOn Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic MoleculesJames SheeBenjamin RudshteynEvan J, ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerRelative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein InterfacesAnthony J. ClarkChristopher NegronKevin HauserMengzhen SunLingle WangRobert AbelRichard A. FriesnerOPLS3e: Extending Force Field Coverage for Drug-Like Small MoleculesKatarina RoosChuanjie Wu,Wolfgang DammMark ReboulJames M. Stevenson Chao LuMarkus K. DahlgrenSayan Mondal Wei ChenLingle WangRobert AbelRichard A FriesnerEdward D. Harder2018Prediction of Cytochrome P450 - Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking Shulu FengRichard A. FriesnerModeling the Value of Predictive Affinity Scoring in Preclinical Drug DiscoveryRobert AbelEric S. ManasRichard A. FriesnerRamy S. FaridLingle WangPhaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing UnitsJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. FriesnerBinding affinity scoring with penalty for breaking conjugation between aromatic ligand groups Richard A. FriesnerRobert Murphy2017Automated Transition State Search and Its Application to Diverse Types of Organic ReactionsLeif D. JacobsonArt D. BochevarovMark A. WatsonThomas F. HughesDavid RinaldoStephan EhrlichThomas B. SteinbrecherS. VaitheeswaranDean M. PhilippMatthew D. HallsRichard A. FriesnerA Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy CalculationsRobert AbelLingle WangDavid L. MobleyRichard A. FriesnerAdvancing Drug Discovery through Enhanced Free Energy CalculationsRobert AbelLingle WangEdward D. HarderBruce J. BerneRichard A. FriesnerChemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte CarloJames SheeShiwei ZhangDavid R. ReichmanRichard A. FriesnerFree Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain MutationsThomas SteinbrecherRobert AbelAnthony ClarkRichard FriesnerLocalized orbital corrections for density functional calculations on transition metal containing systemsRichard A. FriesnerSteven V. Jerome2016Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1Anthony J.ClarkTatyana GindinBaoshan ZhangLingle WangRobert AbelColleen S. MurretFang XuAmy BaoNina J.LuTongqing ZhouPeter D. KwongLawrence ShapiroBarry HonigRichard A. FriesnerAccurate Modeling of Scaffold Hopping Transformations in Drug DiscoveryLingle WangYuqing DengYujie WuByungchan KimDavid N. LeBardDan WandschneiderMike BeachyRichard A. FriesnerRobert AbelAccelerating drug discovery through tight integration of expert molecular design and predictive scoringRobert AbelSayan MondalCraig MasseJeremy GreenwoodGeraldine HarrimanMark A AshwellSathesh BhatRonald WesterLeah FryeRosana KapellerRichard A. FriesnerPrediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics SimulationsAnthony J. ClarkPratyush TiwaryKen BorrelliShulu FengEdward B. MillerRobert AbelRichard A. FriesnerBruce J. BerneWScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor DockingRobert B. MurphyMatthew P. RepaskyJeremy R. GreenwoodIvan Tubert-BrohmanSteven JeromeRamakrishna AnnabhimojuNicholas A. BoylesChristopher D. SchmitzRobert AbelRamy FaridRichard A. FriesneHighly efficient implementation of pseudospectral time‐dependent density‐functional theory for the calculation of excitation energies of large moleculesYixiang CaoThomas HughesDave GiesenMathew D. HallsAlexander GoldbergTati Reddy VadicherlaMadhavi SastryBhargav PatelWoody ShermanAndrew L. WeismanRichard A. FriesnerEvaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing SystemsDilek CoskunSteven V. JeromeRichard A. FriesnerSuccessful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450Steven V. JeromeThomas F. HughesRichard A. FriesnerEfficient simulation of large materials clusters using the Jaguar quantum chemistry program: Parallelization and wavefunction initializationJing ZhangAndrew L. WeismanPatrick SaittaRichard A. FriesnerFeatured Publicationedit publication{{ name }}. . . Abstract Citation No resultsThere are no publications with the provided filters.Sort Publications ByKeyword filter: {{ filter.label }} See our Older Publications (2015 and earlier) here.
Cryo-EM Structures Delineate a pH-Dependent Switch that Mediates Endosomal Positioning of SARS-CoV-2 Spike Receptor-Binding DomainsJared SampsonRichard Friesnerand co-workers
In-Silico Prediction of Annihilators for Triplet Fusion Upconversion via Auxiliary-Field Quantum Monte CarloJohn L. WeberEmily ChurchillEvan J. ArthurAndrew PunShiwei ZhangRichard A. FriesnerLuis CamposDavid R. ReichmanJames Shee
Multiple Stable Isoprene-Ozone Complexes Reveal Complex Entrance Channel Dynamics in the Isoprene + Ozone ReactionManoj KumarJames SheeBenjamin RudshteynDavid R. ReichmanRichard A. FriesnerCharles E. MillerJoseph S. Francisco
Predicting Ligand-Dissociation Energies of 3d Coordination Complexes with Auxiliary-Field Quantum Monte CarloBenjamin RudshteynDilek CoskunJohn L. WeberEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand BindingEdward B. MillerRichard A Friesnerand co-workers
Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiment and Benchmark Quantum Chemical CalculationsGuangqi LiBenjamin RudshteynJames SheeJohn L. WeberDilek CoskunArt D. BochevarovRichard A. Friesner
Singlet-Triplet Energy Gaps of Organic Biradicals and Polyacenes with Auxiliary-Field Quantum Monte CarloJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic MoleculesJames SheeBenjamin RudshteynEvan J, ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein InterfacesAnthony J. ClarkChristopher NegronKevin HauserMengzhen SunLingle WangRobert AbelRichard A. Friesner
OPLS3e: Extending Force Field Coverage for Drug-Like Small MoleculesKatarina RoosChuanjie Wu,Wolfgang DammMark ReboulJames M. Stevenson Chao LuMarkus K. DahlgrenSayan Mondal Wei ChenLingle WangRobert AbelRichard A FriesnerEdward D. Harder
Prediction of Cytochrome P450 - Mediated Metabolism Using a Combination of QSAR Derived Reactivity and Induced Fit Docking Shulu FengRichard A. Friesner
Modeling the Value of Predictive Affinity Scoring in Preclinical Drug DiscoveryRobert AbelEric S. ManasRichard A. FriesnerRamy S. FaridLingle Wang
Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing UnitsJames SheeEvan J. ArthurShiwei ZhangDavid R. ReichmanRichard A. Friesner
Binding affinity scoring with penalty for breaking conjugation between aromatic ligand groups Richard A. FriesnerRobert Murphy
Automated Transition State Search and Its Application to Diverse Types of Organic ReactionsLeif D. JacobsonArt D. BochevarovMark A. WatsonThomas F. HughesDavid RinaldoStephan EhrlichThomas B. SteinbrecherS. VaitheeswaranDean M. PhilippMatthew D. HallsRichard A. Friesner
A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy CalculationsRobert AbelLingle WangDavid L. MobleyRichard A. Friesner
Advancing Drug Discovery through Enhanced Free Energy CalculationsRobert AbelLingle WangEdward D. HarderBruce J. BerneRichard A. Friesner
Chemical Transformations Approaching Chemical Accuracy via Correlated Sampling in Auxiliary-Field Quantum Monte CarloJames SheeShiwei ZhangDavid R. ReichmanRichard A. Friesner
Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain MutationsThomas SteinbrecherRobert AbelAnthony ClarkRichard Friesner
Localized orbital corrections for density functional calculations on transition metal containing systemsRichard A. FriesnerSteven V. Jerome
Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1Anthony J.ClarkTatyana GindinBaoshan ZhangLingle WangRobert AbelColleen S. MurretFang XuAmy BaoNina J.LuTongqing ZhouPeter D. KwongLawrence ShapiroBarry HonigRichard A. Friesner
Accurate Modeling of Scaffold Hopping Transformations in Drug DiscoveryLingle WangYuqing DengYujie WuByungchan KimDavid N. LeBardDan WandschneiderMike BeachyRichard A. FriesnerRobert Abel
Accelerating drug discovery through tight integration of expert molecular design and predictive scoringRobert AbelSayan MondalCraig MasseJeremy GreenwoodGeraldine HarrimanMark A AshwellSathesh BhatRonald WesterLeah FryeRosana KapellerRichard A. Friesner
Prediction of Protein–Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics SimulationsAnthony J. ClarkPratyush TiwaryKen BorrelliShulu FengEdward B. MillerRobert AbelRichard A. FriesnerBruce J. Berne
WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand–Receptor DockingRobert B. MurphyMatthew P. RepaskyJeremy R. GreenwoodIvan Tubert-BrohmanSteven JeromeRamakrishna AnnabhimojuNicholas A. BoylesChristopher D. SchmitzRobert AbelRamy FaridRichard A. Friesne
Highly efficient implementation of pseudospectral time‐dependent density‐functional theory for the calculation of excitation energies of large moleculesYixiang CaoThomas HughesDave GiesenMathew D. HallsAlexander GoldbergTati Reddy VadicherlaMadhavi SastryBhargav PatelWoody ShermanAndrew L. WeismanRichard A. Friesner
Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing SystemsDilek CoskunSteven V. JeromeRichard A. Friesner
Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450Steven V. JeromeThomas F. HughesRichard A. Friesner
Efficient simulation of large materials clusters using the Jaguar quantum chemistry program: Parallelization and wavefunction initializationJing ZhangAndrew L. WeismanPatrick SaittaRichard A. Friesner
