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Converging Interests: Chemoinformatics, History, and Bibliometrics.
Zhao W, Korobskiy D, Chandrasekharan S, Merz KM Jr, Chacko G. Zhao W, et al. Among authors: merz km jr. J Chem Inf Model. 2020 Oct 15. doi: 10.1021/acs.jcim.0c01098. Online ahead of print. J Chem Inf Model. 2020. PMID: 33058674
Receptor-Ligand Binding Free Energies from a Consecutive Histograms Monte Carlo Sampling Method.
Liu H, Deng J, Luo Z, Lin Y, Merz KM Jr, Zheng Z. Liu H, et al. Among authors: merz km jr. J Chem Theory Comput. 2020 Oct 13;16(10):6645-6655. doi: 10.1021/acs.jctc.0c00457. Epub 2020 Sep 12. J Chem Theory Comput. 2020. PMID: 32857938
Confronting Racism in Chemistry Journals.
Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, Kamat P, Choi W, Snyder S, Aldrich CC, Rowan S, Liu B, Liotta D, Weiss PS, Zhang D, Ganesh KN, Atwater HA, Gooding JJ, Allen DT, Voigt CA, Sweedler J, Schepartz A, Rotello V, Lecommandoux S, Sturla SJ, Hammes-Schiffer S, Buriak J, Steed JW, Wu H, Zimmerman J, Brooks B, Savage P, Tolman W, Hofmann TF, Brennecke JF, Holme TA, Merz KM Jr, Scuseria G, Jorgensen W, Georg GI, Wang S, Proteau P, Yates JR 3rd, Stang P, Walker GC, Hillmyer M, Taylor LS, Odom TW, Carreira E, Rossen K, Chirik P, Miller SJ, Shea JE, McCoy A, Zanni M, Hartland G, Scholes G, Loo JA, Milne J, Tegen SB, Kulp DT, Laskin J. Burrows CJ, et al. Among authors: merz km jr. ACS Pharmacol Transl Sci. 2020 Jun 19;3(4):559-561. doi: 10.1021/acsptsci.0c00067. eCollection 2020 Aug 14. ACS Pharmacol Transl Sci. 2020. PMID: 32832861 No abstract available.
Evolution of Alchemical Free Energy Methods in Drug Discovery.
Song LF, Merz KM Jr. Song LF, et al. Among authors: merz km jr. J Chem Inf Model. 2020 Sep 6. doi: 10.1021/acs.jcim.0c00547. Online ahead of print. J Chem Inf Model. 2020. PMID: 32818371
Refinement of pairwise potentials via logistic regression to score protein-protein interactions.
Tanemura KA, Pei J, Merz KM Jr. Tanemura KA, et al. Among authors: merz km jr. Proteins. 2020 Jun 19. doi: 10.1002/prot.25973. Online ahead of print. Proteins. 2020. PMID: 32729132
Confronting Racism in Chemistry Journals.
Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, Kamat P, Choi W, Snyder S, Aldrich CC, Rowan S, Liu B, Liotta D, Weiss PS, Zhang D, Ganesh KN, Atwater HA, Gooding JJ, Allen DT, Voigt CA, Sweedler J, Schepartz A, Rotello V, Lecommandoux S, Sturla SJ, Hammes-Schiffer S, Buriak J, Steed JW, Wu H, Zimmerman J, Brooks B, Savage P, Tolman W, Hofmann TF, Brennecke JF, Holme TA, Merz KM Jr, Scuseria G, Jorgensen W, Georg GI, Wang S, Proteau P, Yates JR 3rd, Stang P, Walker GC, Hillmyer M, Taylor LS, Odom TW, Carreira E, Rossen K, Chirik P, Miller SJ, Shea JE, McCoy A, Zanni M, Hartland G, Scholes G, Loo JA, Milne J, Tegen SB, Kulp DT, Laskin J. Burrows CJ, et al. Among authors: merz km jr. ACS Cent Sci. 2020 Jul 22;6(7):1012-1014. doi: 10.1021/acscentsci.0c00794. Epub 2020 Jun 19. ACS Cent Sci. 2020. PMID: 32724833 Free PMC article. No abstract available.
Confronting Racism in Chemistry Journals.
Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, Kamat P, Choi W, Snyder S, Aldrich CC, Rowan S, Liu B, Liotta D, Weiss PS, Zhang D, Ganesh KN, Atwater HA, Gooding JJ, Allen DT, Voigt CA, Sweedler J, Schepartz A, Rotello V, Lecommandoux S, Sturla SJ, Hammes-Schiffer S, Buriak J, Steed JW, Wu H, Zimmerman J, Brooks B, Savage P, Tolman W, Hofmann TF, Brennecke JF, Holme TA, Merz KM Jr, Scuseria G, Jorgensen W, Georg GI, Wang S, Proteau P, Yates JR 3rd, Stang P, Walker GC, Hillmyer M, Taylor LS, Odom TW, Carreira E, Rossen K, Chirik P, Miller SJ, Shea JE, McCoy A, Zanni M, Hartland G, Scholes G, Loo JA, Milne J, Tegen SB, Kulp DT, Laskin J. Burrows CJ, et al. Among authors: merz km jr. ACS Med Chem Lett. 2020 Jun 19;11(7):1354-1356. doi: 10.1021/acsmedchemlett.0c00334. eCollection 2020 Jul 9. ACS Med Chem Lett. 2020. PMID: 32676139 No abstract available.
MRP.py: A Parametrizer of Post-Translationally Modified Residues.
Sahrmann PG, Donnan PH, Merz KM Jr, Mansoorabadi SO, Goodwin DC. Sahrmann PG, et al. Among authors: merz km jr. J Chem Inf Model. 2020 Aug 18. doi: 10.1021/acs.jcim.0c00472. Online ahead of print. J Chem Inf Model. 2020. PMID: 32672967
Confronting Racism in Chemistry Journals.
Burrows CJ, Huang J, Wang S, Kim HJ, Meyer GJ, Schanze K, Lee TR, Lutkenhaus JL, Kaplan D, Jones C, Bertozzi C, Kiessling L, Mulcahy MB, Lindsley CW, Finn MG, Blum JD, Kamat P, Choi W, Snyder S, Aldrich CC, Rowan S, Liu B, Liotta D, Weiss PS, Zhang D, Ganesh KN, Atwater HA, Gooding JJ, Allen DT, Voigt CA, Sweedler J, Schepartz A, Rotello V, Lecommandoux S, Sturla SJ, Hammes-Schiffer S, Buriak J, Steed JW, Wu H, Zimmerman J, Brooks B, Savage P, Tolman W, Hofmann TF, Brennecke JF, Holme TA, Merz KM Jr, Scuseria G, Jorgensen W, Georg GI, Wang S, Proteau P, Yates JR 3rd, Stang P, Walker GC, Hillmyer M, Taylor LS, Odom TW, Carreira E, Rossen K, Chirik P, Miller SJ, Shea JE, McCoy A, Zanni M, Hartland G, Scholes G, Loo JA, Milne J, Tegen SB, Kulp DT, Laskin J. Burrows CJ, et al. Among authors: merz km jr. ACS Omega. 2020 Jun 19;5(25):14857-14859. doi: 10.1021/acsomega.0c02890. eCollection 2020 Jun 30. ACS Omega. 2020. PMID: 32637759 Free PMC article. No abstract available.
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry.
Mazzolari A, Nunes-Alves A, Wahab HA, Amaro RE, Cournia Z, Merz KM Jr. Mazzolari A, et al. Among authors: merz km jr. J Chem Inf Model. 2020 Jul 27;60(7):3328-3330. doi: 10.1021/acs.jcim.0c00636. Epub 2020 Jul 5. J Chem Inf Model. 2020. PMID: 32623887
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