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CHARMM: the biomolecular simulation program.
Brooks BR, Brooks CL 3rd, Mackerell AD Jr, Nilsson L, Petrella RJ, Roux B, Won Y, Archontis G, Bartels C, Boresch S, Caflisch A, Caves L, Cui Q, Dinner AR, Feig M, Fischer S, Gao J, Hodoscek M, Im W, Kuczera K, Lazaridis T, Ma J, Ovchinnikov V, Paci E, Pastor RW, Post CB, Pu JZ, Schaefer M, Tidor B, Venable RM, Woodcock HL, Wu X, Yang W, York DM, Karplus M. Brooks BR, et al. Among authors: bartels c. J Comput Chem. 2009 Jul 30;30(10):1545-614. doi: 10.1002/jcc.21287. J Comput Chem. 2009. PMID: 19444816 Free PMC article. Review.
Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations.
Bartels C, Widmer A, Ehrhardt C. Bartels C, et al. J Comput Chem. 2005 Sep;26(12):1294-305. doi: 10.1002/jcc.20270. J Comput Chem. 2005. PMID: 15981257
To estimate the probability density of the simulated system, the results of the molecular dynamics integrations are combined using an extension of the weighted histogram analysis method (C. Bartels, Chem. Phys. Letters 331 (2000) 446-454). The probability density of …
To estimate the probability density of the simulated system, the results of the molecular dynamics integrations are combined using an extens …
Estimands-What they are and why they are important for pharmacometricians.
Akacha M, Bartels C, Bornkamp B, Bretz F, Coello N, Dumortier T, Looby M, Sander O, Schmidli H, Steimer JL, Vong C. Akacha M, et al. Among authors: bartels c. CPT Pharmacometrics Syst Pharmacol. 2021 Apr;10(4):279-282. doi: 10.1002/psp4.12617. CPT Pharmacometrics Syst Pharmacol. 2021. PMID: 33951755 Free PMC article. No abstract available.
593 results