William Jorgensen
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Director, Division of Physical Sciences & Engineering
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Sterling Professor of Chemistry
Director, Division of Physical Sciences & EngineeringResearch
Overview
Medical Subject Headings (MeSH)
Chemistry
ORCID
0000-0002-3993-9520
Research at a Glance
Yale Co-Authors
Frequent collaborators of William Jorgensen's published research.
Publications Timeline
A big-picture view of William Jorgensen's research output by year.
Karen Anderson, PhD
Priti Kumar, PhD
Brett Lindenbach, PhD
David Spiegel, MD, PhD
Irfan Ullah, PhD
Pradeep Uchil, PhD
48Publications
2,151Citations
Publications
2024
Proof-of-concept studies with a computationally designed Mpro inhibitor as a synergistic combination regimen alternative to Paxlovid
Papini C, Ullah I, Ranjan A, Zhang S, Wu Q, Spasov K, Zhang C, Mothes W, Crawford J, Lindenbach B, Uchil P, Kumar P, Jorgensen W, Anderson K. Proof-of-concept studies with a computationally designed Mpro inhibitor as a synergistic combination regimen alternative to Paxlovid. Proceedings Of The National Academy Of Sciences Of The United States Of America 2024, 121: e2320713121. PMID: 38621119, PMCID: PMC11046628, DOI: 10.1073/pnas.2320713121.Peer-Reviewed Original ResearchCitationsAltmetricMeSH Keywords and ConceptsConceptsDirect-acting antiviralsSARS-CoV-2Lack of off-target effectsIn vitro pharmacological profileTreatment of patientsDevelopment of severe symptomsPharmacological propertiesDrug-drug interactionsSARS-CoV-2 infectionProof-of-concept studySARS-CoV-2 M<sup>pro</sup>.Combination regimenImmunocompromised patientsLead compoundsSARS-CoV-2 main proteaseOral doseActive drugTreat infectionsPharmacological profileSARS-CoV-2 MPotential preclinical candidateOff-target effectsPatientsComplete recoveryCapsule formulationEnthalpies and entropies of hydration from Monte Carlo simulations
Jorgensen W. Enthalpies and entropies of hydration from Monte Carlo simulations. Physical Chemistry Chemical Physics 2024, 26: 8141-8147. PMID: 38412420, PMCID: PMC10916384, DOI: 10.1039/d4cp00297k.Peer-Reviewed Original ResearchCitationsAltmetricConceptsComputing free energies of hydrationMolecular dynamicsFree energy perturbation theoryOPLS-AA force fieldFree energy of solvationTIP4P waterEnthalpy changeFree energy of hydrationEnergy of solvationOrganic solutesComputed free energiesFree energyEnergy of hydrationVan't Hoff plotsEntropy of hydrationFree energy changeVan't Hoff approachOPLS-AASolvation processPartial molar volumesForce fieldHoff plotsGas phaseEntropic componentsExcessive hydrophobicity
2023
OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers
Jorgensen W, Ghahremanpour M, Saar A, Tirado-Rives J. OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers. The Journal Of Physical Chemistry B 2023, 128: 250-262. PMID: 38127719, DOI: 10.1021/acs.jpcb.3c06602.Peer-Reviewed Original ResearchCitationsAltmetricConceptsForce fieldStatistical mechanics calculationsUnsaturated hydrocarbonsFree energyPure liquidsFree energy perturbation calculationsStandard force fieldsAtom force fieldAverage unsigned errorOrganic moleculesMechanics calculationsBiomolecular systemsConformational energeticsHeat of vaporizationLarge moleculesKcal/Perturbation calculationsUnsigned errorAverage errorLiquidEtherExperimental dataMoleculesErrorHydrationEnsemble Geometric Deep Learning of Aqueous Solubility
Ghahremanpour M, Saar A, Tirado-Rives J, Jorgensen W. Ensemble Geometric Deep Learning of Aqueous Solubility. Journal Of Chemical Information And Modeling 2023, 63: 7338-7349. PMID: 37990484, DOI: 10.1021/acs.jcim.3c01536.Peer-Reviewed Original ResearchCitationsAltmetricA High-Throughput, High-Containment Human Primary Epithelial Airway Organ-on-Chip Platform for SARS-CoV-2 Therapeutic Screening
Fisher C, Medie F, Luu R, Gaibler R, Mulhern T, Miller C, Zhang C, Rubio L, Marr E, Vijayakumar V, Gabriel E, Quezada L, Zhang C, Anderson K, Jorgensen W, Alladina J, Medoff B, Borenstein J, Gard A. A High-Throughput, High-Containment Human Primary Epithelial Airway Organ-on-Chip Platform for SARS-CoV-2 Therapeutic Screening. Cells 2023, 12: 2639. PMID: 37998374, PMCID: PMC10669988, DOI: 10.3390/cells12222639.Peer-Reviewed Original ResearchCitationsAltmetricMeSH Keywords and ConceptsConceptsChip platformHigh-throughput organSARS-CoV-2 infectionHigh throughputScreening applicationsDisease modelingEfficacy of remdesivirNative virusRobust viral replicationSARS-CoV-2Therapeutic screeningPlatformRapid developmentAntiviral effectLung tissuePreclinical modelsEfficacious vaccineHuman donorsViral replicationEffective therapeuticsPlaque assayAntiviral studiesWorldwide pandemicThroughputRT-qPCR
2021
Engineering diaminotriazole ligands into ATP-mimetics for selective targeting of the Janus kinase 2 (JAK2) pseudokinase domain (JH2)
Liosi M, Krimmer S, Sofia Newton A, Dawson T, Puleo D, Cutrona K, Suzuki Y, Henry S, Schlessinger J, Jorgensen W. Engineering diaminotriazole ligands into ATP-mimetics for selective targeting of the Janus kinase 2 (JAK2) pseudokinase domain (JH2). 2021 DOI: 10.1021/scimeetings.1c00737.Peer-Reviewed Original Research
2017
From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection
Kudalkar SN, Beloor J, Quijano E, Spasov KA, Lee WG, Cisneros JA, Saltzman WM, Kumar P, Jorgensen WL, Anderson KS. From in silico hit to long-acting late-stage preclinical candidate to combat HIV-1 infection. Proceedings Of The National Academy Of Sciences Of The United States Of America 2017, 115: e802-e811. PMID: 29279368, PMCID: PMC5789948, DOI: 10.1073/pnas.1717932115.Peer-Reviewed Original ResearchCitationsAltmetricMeSH Keywords and ConceptsConceptsHIV-1 drugsDrug-resistant HIV-1 strainsHIV-1 drug-resistant strainsPreclinical candidateDrug-resistant HIV-1HIV-1-infected T cellsDaily treatment regimensActive antiretroviral therapyT cell lossSynergistic antiviral activityHIV-1 infectionAnti-HIV-1 agentsCombination drug regimensHIV-1 strainsMajor therapeutic challengeHIV-1 pandemicPlasma drug concentrationsDrug-resistant strainsVivo pharmacokinetic behaviorAntiretroviral therapyDrug regimensTherapeutic challengeViral loadTreatment regimensSingle doseCovalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography
Chan AH, Lee WG, Spasov KA, Cisneros JA, Kudalkar SN, Petrova ZO, Buckingham AB, Anderson KS, Jorgensen WL. Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proceedings Of The National Academy Of Sciences Of The United States Of America 2017, 114: 9725-9730. PMID: 28827354, PMCID: PMC5594698, DOI: 10.1073/pnas.1711463114.Peer-Reviewed Original ResearchCitationsAltmetricMeSH Keywords and ConceptsConceptsHIV-1 reverse transcriptaseNonnucleoside RT inhibitorsDrug-resistant HIV-1 reverse transcriptaseReverse transcriptaseHIV-1 infectionTreatment of HIVT cell assaysDevelopment of resistanceRT inhibitorsAntiviral activityDrug efavirenzClass drugsInhibitorsViral polymeraseDrugsEnzyme inhibition kineticsResistant mutantsConclusive evidenceTranscriptasePoint mutationsCovalent inhibitorsHIVPatientsNevirapineEfavirenzIdentification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders
Puleo DE, Kucera K, Hammarén H, Ungureanu D, Newton AS, Silvennoinen O, Jorgensen WL, Schlessinger J. Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Medicinal Chemistry Letters 2017, 8: 618-621. PMID: 28626521, PMCID: PMC5467198, DOI: 10.1021/acsmedchemlett.7b00153.Peer-Reviewed Original ResearchCitationsAltmetricConceptsSmall molecule bindersJAK2 pseudokinase domainKinase foldTyrosine kinase domainNovel pharmacological opportunitiesPseudokinase domainKinase domainJAK-STATJAK2 proteinTop hitsMicromolar affinityPharmacological opportunitiesHyperactivation stateProteinATPJH2JAK2 V617FRecent evidencePseudokinaseMutantsJAKDomainHematopoiesisPathwayStructural approachJAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules
Newton AS, Deiana L, Puleo DE, Cisneros J, Cutrona KJ, Schlessinger J, Jorgensen WL. JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Medicinal Chemistry Letters 2017, 8: 614-617. PMID: 28626520, PMCID: PMC5467202, DOI: 10.1021/acsmedchemlett.7b00154.Peer-Reviewed Original ResearchCitationsAltmetric
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