EdwardHarderEdward D. Harder41.78927490000000-87.601250000000001227Harder, EdwardD.prns:coAuthorOfcoauthor ofprns:emailEncryptedemail addressprns:fullNamefull nameprns:hasAuthorListauthor listprns:hasNetworkhas networkprns:hasPublicationVenuepublished inprns:informationResourceReferenceinformation resource referenceprns:isPrimaryPositionis primary positionprns:latitudelatitudeprns:longitudelongitudeprns:mainImagephotoprns:maxWeightmaximum weightprns:medlineTAjournal title abbreviationprns:meshDescriptorUIMeSH DescriptorUIprns:meshSemanticGroupNameMeSH semantic group nameprns:minWeightminimum weightprns:numberOfAuthorsnumber of authorsprns:numberOfConnectionsnumber of connectionsprns:numberOfPublicationsnumber of publicationsprns:personIdPerson IDprns:personInPrimaryPositionperson in primary positionprns:physicalNeighborOfphysical neighborprns:positionInDepartmentposition in departmentprns:predicateNodepredicate nodeprns:publicationDatepublication dateprns:similarTosimilar toprns:sortOrdersort orderprns:uniquenessWeightuniqueness weightprns:yearyearAcademic ArticleArticleDocumentbibo:pmidPubMed IdentifierAddressvivo:addressCitycityvivo:addressPostalCodepostal codevivo:addressStatestate or provincevivo:authorInAuthorshipselected publicationsvivo:authorRankauthor rank in publicationAuthorshipDepartmentvivo:hasResearchArearesearch areasvivo:hrJobTitleHR job titleInformation Resourcevivo:linkAnchorTextlink anchor textvivo:linkedAuthorlinked authorvivo:linkedInformationResourcelinked information resourcevivo:mailingAddressmailing addressvivo:middleNamemiddle name or initialvivo:personInPositionpositionsPositionvivo:positionInOrganizationposition in organizationvivo:preferredTitlepreferred titleURLLinkvivo:webpagewebpagerdf:predicatepredicaterdf:typetyperdfs:labellabelConceptAgentfoaf:firstNamefirst namefoaf:lastNamelast nameOrganizationPersonAaronDinnerAaron Dinner41.7886000000000087.598699999999993475Dinner, AaronProfessorAuthorship 1073941Biochemistry and Molecular BiologyMedicine-GastroenterologyMedicine-General Internal MedicineAuthorship 111460528677954Abel R, Wang L, Harder ED, Berne BJ, Friesner RAAccounts of chemical researchAdvancing Drug Discovery through Enhanced Free Energy Calculations. Acc Chem Res. 2017 07 18; 50(7):1625-1632.Acc Chem Res2017-07-05T00:00:002017Advancing Drug Discovery through Enhanced Free Energy Calculations.Authorship 1280411330768902Roos K, Wu C, Damm W, Reboul M, Stevenson JM, Lu C, Dahlgren MK, Mondal S, Chen W, Wang L, Abel R, Friesner RA, Harder EDJournal of chemical theory and computationOPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules. J Chem Theory Comput. 2019 Mar 12; 15(3):1863-1874.J Chem Theory Comput2019-03-04T00:00:002019OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.Authorship 13238714Authorship 1324111Authorship 1324548Authorship 1324836Authorship 13248416Authorship 1323867Authorship 132511330023478Lenselink EB, Louvel J, Forti AF, van Veldhoven JPD, de Vries H, Mulder-Krieger T, McRobb FM, Negri A, Goose J, Abel R, van Vlijmen HWT, Wang L, Harder E, Sherman W, IJzerman AP, Beuming TACS omegaPredicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation. ACS Omega. 2016 Aug 31; 1(2):293-304.ACS Omega2016-08-30T00:00:002016Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation.16081533Harder E, Eaves JD, Tokmakoff A, Berne BJProceedings of the National Academy of Sciences of the United States of AmericaPolarizable molecules in the vibrational spectroscopy of water. Proc Natl Acad Sci U S A. 2005 Aug 16; 102(33):11611-6.Proc Natl Acad Sci U S A2005-08-04T00:00:002005Polarizable molecules in the vibrational spectroscopy of water.29259213Jeong SP, Renna LA, Boyle CJ, Kwak HS, Harder E, Damm W, Venkataraman DScientific reportsHigh Energy Density in Azobenzene-based Materials for Photo-Thermal Batteries via Controlled Polymer Architecture and Polymer-Solvent Interactions. Sci Rep. 2017 12 19; 7(1):17773.Sci Rep2017-12-19T00:00:002017High Energy Density in Azobenzene-based Materials for Photo-Thermal Batteries via Controlled Polymer Architecture and Polymer-Solvent Interactions.29624370Lin FY, Lopes PEM, Harder E, Roux B, MacKerell ADJournal of chemical information and modelingPolarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator. J Chem Inf Model. 2018 05 29; 58(5):993-1004.J Chem Inf Model2018-04-17T00:00:002018Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator.25625324Wang L, Wu Y, Deng Y, Kim B, Pierce L, Krilov G, Lupyan D, Robinson S, Dahlgren MK, Greenwood J, Romero DL, Masse C, Knight JL, Steinbrecher T, Beuming T, Damm W, Harder E, Sherman W, Brewer M, Wester R, Murcko M, Frye L, Farid R, Lin T, Mobley DL, Jorgensen WL, Berne BJ, Friesner RA, Abel RJournal of the American Chemical SocietyAccurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field. J Am Chem Soc. 2015 Feb 25; 137(7):2695-703.J Am Chem Soc2015-02-12T00:00:002015Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.24916536Zhu K, Borrelli KW, Greenwood JR, Day T, Abel R, Farid RS, Harder EJournal of chemical information and modelingDocking covalent inhibitors: a parameter free approach to pose prediction and scoring. J Chem Inf Model. 2014 Jul 28; 54(7):1932-40.J Chem Inf Model2014-06-26T00:00:002014Docking covalent inhibitors: a parameter free approach to pose prediction and scoring.31425654Yu HS, Gao C, Lupyan D, Wu Y, Kimura T, Wu C, Jacobson L, Harder E, Abel R, Wang LJournal of chemical information and modelingToward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics. J Chem Inf Model. 2019 09 23; 59(9):3955-3967.J Chem Inf Model2019-09-12T00:00:002019Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics.Authorship 300562Authorship 343751Authorship 300573Authorship 385871Authorship 372861Authorship 369541D013816Occupations953080.906283ThermodynamicsAuthorship 140838532910652Dajnowicz S, Ghoreishi D, Modugula K, Damm W, Harder ED, Abel R, Wang L, Yu HSJournal of chemical theory and computationAdvancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials. J Chem Theory Comput. 2020 Nov 10; 16(11):6926-6937.J Chem Theory Comput2020-10-08T00:00:002020Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials.Authorship 141068532955877Ross GA, Russell E, Deng Y, Lu C, Harder ED, Abel R, Wang LJournal of chemical theory and computationEnhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo. J Chem Theory Comput. 2020 Oct 13; 16(10):6061-6076.J Chem Theory Comput2020-10-02T00:00:002020Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo.SunhwanJoSunhwan Jo0.000000000000000.000000000000003046Jo, SunhwanPost Doctoral Scholar16853101Kim B, Young T, Harder E, Friesner RA, Berne BJThe journal of physical chemistry. BStructure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability. J Phys Chem B. 2005 Sep 01; 109(34):16529-38.J Phys Chem B2005-09-01T00:00:002005Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability.18302362Harder E, Anisimov VM, Whitfield T, MacKerell AD, Roux BThe journal of physical chemistry. BUnderstanding the dielectric properties of liquid amides from a polarizable force field. J Phys Chem B. 2008 Mar 20; 112(11):3509-21.J Phys Chem B2008-02-27T00:00:002008Understanding the dielectric properties of liquid amides from a polarizable force field.19102551Harder E, Roux BThe Journal of chemical physicsOn the origin of the electrostatic potential difference at a liquid-vacuum interface. J Chem Phys. 2008 Dec 21; 129(23):234706.J Chem Phys2008-12-21T00:00:002008On the origin of the electrostatic potential difference at a liquid-vacuum interface.19586002Harder E, Walters DE, Bodnar YD, Faibish RS, Roux BThe journal of physical chemistry. BMolecular dynamics study of a polymeric reverse osmosis membrane. J Phys Chem B. 2009 Jul 30; 113(30):10177-82.J Phys Chem B2009-07-30T00:00:002009Molecular dynamics study of a polymeric reverse osmosis membrane.Authorship 1469791334096718Lu C, Wu C, Ghoreishi D, Chen W, Wang L, Damm W, Ross GA, Dahlgren MK, Russell E, Von Bargen CD, Abel R, Friesner RA, Harder EDJournal of chemical theory and computationOPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space. J Chem Theory Comput. 2021 Jul 13; 17(7):4291-4300.J Chem Theory Comput2021-06-07T00:00:002021OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space.16851308Liu P, Harder E, Berne BJThe journal of physical chemistry. BHydrogen-bond dynamics in the air-water interface. J Phys Chem B. 2005 Feb 24; 109(7):2949-55.J Phys Chem B2005-02-24T00:00:002005Hydrogen-bond dynamics in the air-water interface.19199514Harder E, Mackerell AD, Roux BJournal of the American Chemical SocietyMany-body polarization effects and the membrane dipole potential. J Am Chem Soc. 2009 Mar 04; 131(8):2760-1.J Am Chem Soc2009-03-04T00:00:002009Many-body polarization effects and the membrane dipole potential.Authorship 153653635290063Jacobson LD, Stevenson JM, Ramezanghorbani F, Ghoreishi D, Leswing K, Harder ED, Abel RJournal of chemical theory and computationTransferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions. J Chem Theory Comput. 2022 Apr 12; 18(4):2354-2366.J Chem Theory Comput2022-03-15T00:00:002022Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions.D054852Chemicals & Drugs46610.946315Small Molecule LibrariesAuthorship 160387636384001Coskun D, Chen W, Clark AJ, Lu C, Harder ED, Wang L, Friesner RA, Miller EBJournal of chemical theory and computationReliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations. J Chem Theory Comput. 2022 Nov 16.J Chem Theory Comput2022-11-16T00:00:002022Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations.D055808Procedures741030.904906Drug DiscoveryD062105Concepts & IdeasProcedures28460.968869Molecular Docking Simulationhttp://sosnick.uchicago.edu/Sosnick lab websiteD056004Activities & Behaviors682440.833006Molecular Dynamics SimulationBiochem/Mol BioChemistryOrg.Bio./AnatomyUniversity of ChicagoBenoitRouxBenoit Roux41.78927490000000-87.601250000000001121Roux, BenoitProfessorMatthew J.Brady2mB7CqUMSMzMknJtY0fp/Cv/+94=Matthew J. Brady41.78927490000000-87.601250000000001226Brady, Matthew J.Associate Professor1.64860.012411891research areas0.4695140.1173792coauthor of24.67641.8775160similar to1130selected publicationsEugene B.Chang0mBqA6AbHszMknJtY0fp/Cv/+94=Eugene B. Chang41.78927490000000-87.601250000000001255Chang, Eugene B.ProfessorSarahHenrySarah J. Henry41.78927490000000-87.601250000000001316Henry, SarahPostdoctoral FellowWeiweiLeeWeiwei Lee41.78927490000000-87.601250000000001688Lee, WeiweiProfessorIrskAndersonIrsk Anderson41.78927490000000-87.60125000000000229Anderson, IrskAssociate ProfessorAuthorship 167195737838760Ross GA, Lu C, Scarabelli G, Albanese SK, Houang E, Abel R, Harder ED, Wang LCommunications chemistryThe maximal and current accuracy of rigorous protein-ligand binding free energy calculations. Commun Chem. 2023 Oct 14; 6(1):222.Commun Chem2023-10-14T00:00:002023The maximal and current accuracy of rigorous protein-ligand binding free energy calculations.ElizabethForbes0W17CaQGOe3egnVgb0X6/Hfpsciy5A==Elizabeth Forbes41.78927490000000-87.601250000000002624Forbes, ElizabethTobin R.Sosnickw3B6BLIbEO/5hHlsaUXv9Gq0+s+oTobin R. Sosnick41.78927490000000-87.60125000000000744Sosnick, Tobin R.ProfessorGene H.KimGene H. Kim41.78927490000000-87.60125000000000921Kim, Gene H.Associate Professor23639897Huang EY, Leone VA, Devkota S, Wang Y, Brady MJ, Chang EBJPEN. Journal of parenteral and enteral nutritionComposition of dietary fat source shapes gut microbiota architecture and alters host inflammatory mediators in mouse adipose tissue. JPEN J Parenter Enteral Nutr. 2013 Nov; 37(6):746-54.JPEN J Parenter Enteral Nutr2013-05-02T00:00:002013Composition of dietary fat source shapes gut microbiota architecture and alters host inflammatory mediators in mouse adipose tissue.true1true1true1Post Doctoral ScholarPost Doctoral Scholartrue1ProfessorProfessortrue1ProfessorProfessortrue1ProfessorProfessortrue1Associate ProfessorAssociate Professortrue1Associate ProfessorAssociate Professortrue1ProfessorProfessortrue1ProfessorProfessortrue1Associate ProfessorAssociate Professortrue1Postdoctoral FellowPostdoctoral FellowAuthorship 78488223841725Chowdhary J, Harder E, Lopes PE, Huang L, MacKerell AD, Roux BThe journal of physical chemistry. BA polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids. J Phys Chem B. 2013 Aug 08; 117(31):9142-60.J Phys Chem B2013-07-30T00:00:002013A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.Chicago60637ILMedicine-CardiologyMedicine-EndocrinologyAuthorship 847821Authorship 847803Authorship 84856126592101Shivakumar D, Harder E, Damm W, Friesner RA, Sherman WJournal of chemical theory and computationImproving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field. J Chem Theory Comput. 2012 Aug 14; 8(8):2553-8.J Chem Theory Comput2012-07-09T00:00:002012Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field.26627029Harder E, Anisimov VM, Vorobyov IV, Lopes PE, Noskov SY, MacKerell AD, Roux BJournal of chemical theory and computationAtomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator. J Chem Theory Comput. 2006 Nov; 2(6):1587-97.J Chem Theory Comput2006-11-01T00:00:002006Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.26641127Harder E, Kim B, Friesner RA, Berne BJJournal of chemical theory and computationEfficient Simulation Method for Polarizable Protein Force Fields:? Application to the Simulation of BPTI in Liquid Water. J Chem Theory Comput. 2005 Jan; 1(1):169-80.J Chem Theory Comput2005-01-01T00:00:002005Efficient Simulation Method for Polarizable Protein Force Fields:? Application to the Simulation of BPTI in Liquid Water.Authorship 85588126584231Harder E, Damm W, Maple J, Wu C, Reboul M, Xiang JY, Wang L, Lupyan D, Dahlgren MK, Knight JL, Kaus JW, Cerutti DS, Krilov G, Jorgensen WL, Abel R, Friesner RAJournal of chemical theory and computationOPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins. J Chem Theory Comput. 2016 Jan 12; 12(1):281-96.J Chem Theory Comput2015-12-01T00:00:002015OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.Authorship 86697126085821Kaus JW, Harder E, Lin T, Abel R, McCammon JA, Wang LJournal of chemical theory and computationHow to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations. J Chem Theory Comput. 2015 Jun 09; 11(6):2670-9.J Chem Theory Comput2015-06-09T00:00:002015How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations.Authorship 952153Authorship 95981320300554Yu H, Whitfield TW, Harder E, Lamoureux G, Vorobyov I, Anisimov VM, Mackerell AD, Roux BJournal of chemical theory and computationSimulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field. J Chem Theory Comput. 2010; 6(3):774-786.J Chem Theory Comput2010-01-01T00:00:002010Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.21785577Whitfield TW, Varma S, Harder E, Lamoureux G, Rempe SB, Roux BJournal of chemical theory and computationA theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models. J Chem Theory Comput. 2007; 3(6):2068-2082.J Chem Theory Comput2007-01-01T00:00:002007A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models.