2022A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte CarloJohn L. WeberHung VuongPierre A. Devlaminck James Shee Joonho LeeDavid R. ReichmanRichard A. Friesner Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology ModelsTianchuan XuKai Zhu Alexandre BeautraitJeremie VendomeKenneth BorrelliRobert Abel Richard FriesnerEdward MillerAccurate calculation of absolute protein-ligand binding free energiesWei ChenDi CuiRobert AbelRichard A. FriesnerLingle WangCalculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition MetalsBenjamin RudshteynJack L. WeberDilek CoskunPierre A. DevlaminckShiwei ZhangDavid R. ReichmanJames SheeRichard A. Friesner2021Pseudospectral implementations of long-range corrected density functional theoryYixiang Cao Mathew D. HallsTati Reddy Vadicherla Richard A. FriesnerHighly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theoryRichard A. Friesnerand co-workersOPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical SpaceRichard A. Friesnerand co-workersA Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand BindingEdward B. MillerRichard A Friesnerand co-workers2020Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding DomainsJared SampsonRichard Friesnerand co-workersIn silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte CarloJohn L. WeberEmily M. ChurchillSteffen JockuschEvan J. ArthurAndrew B. 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. FriesnerAccurate 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. 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.
A Localized-Orbital Energy Evaluation for Auxiliary-Field Quantum Monte CarloJohn L. WeberHung VuongPierre A. Devlaminck James Shee Joonho LeeDavid R. ReichmanRichard A. Friesner
Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology ModelsTianchuan XuKai Zhu Alexandre BeautraitJeremie VendomeKenneth BorrelliRobert Abel Richard FriesnerEdward Miller
Accurate calculation of absolute protein-ligand binding free energiesWei ChenDi CuiRobert AbelRichard A. FriesnerLingle Wang
Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition MetalsBenjamin RudshteynJack L. WeberDilek CoskunPierre A. DevlaminckShiwei ZhangDavid R. ReichmanJames SheeRichard A. Friesner
Pseudospectral implementations of long-range corrected density functional theoryYixiang Cao Mathew D. HallsTati Reddy Vadicherla Richard A. Friesner
Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theoryRichard A. Friesnerand co-workers
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical SpaceRichard A. Friesnerand co-workers
A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand BindingEdward B. MillerRichard A Friesnerand co-workers
Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding DomainsJared SampsonRichard Friesnerand co-workers
In silico prediction of annihilators for triplet–triplet annihilation upconversion via auxiliary-field quantum Monte CarloJohn L. WeberEmily M. ChurchillSteffen JockuschEvan J. ArthurAndrew B. 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
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
