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PELE-MSM: A Monte Carlo Based Protocol for the Estimation of Absolute Binding Free Energies.
J Chem Theory Comput. 2019 Nov 12;15(11):6243-6253. doi: 10.1021/acs.jctc.9b00753. Epub 2019 Oct 17.
J Chem Theory Comput. 2019.
PMID: 31589430
aquaPELE: A Monte Carlo-Based Algorithm to Sample the Effects of Buried Water Molecules in Proteins.
Municoy M, Roda S, Soler D, Soutullo A, Guallar V.
Municoy M, et al.
J Chem Theory Comput. 2020 Dec 8;16(12):7655-7670. doi: 10.1021/acs.jctc.0c00925. Epub 2020 Nov 17.
J Chem Theory Comput. 2020.
PMID: 33201691
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Recent PELE Developments and Applications in Drug Discovery Campaigns.
Puch-Giner I, Molina A, Municoy M, Pérez C, Guallar V.
Puch-Giner I, et al. Among authors: municoy m.
Int J Mol Sci. 2022 Dec 17;23(24):16090. doi: 10.3390/ijms232416090.
Int J Mol Sci. 2022.
PMID: 36555731
Free PMC article.
Review.
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High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations.
Suriñach A, Hospital A, Westermaier Y, Jordà L, Orozco-Ruiz S, Beltrán D, Colizzi F, Andrio P, Soliva R, Municoy M, Gelpí JL, Orozco M.
Suriñach A, et al. Among authors: municoy m.
J Chem Inf Model. 2023 Jan 9;63(1):321-334. doi: 10.1021/acs.jcim.2c01344. Epub 2022 Dec 28.
J Chem Inf Model. 2023.
PMID: 36576351
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Selective inhibitors of the PSEN1-gamma-secretase complex.
Serneels L, Narlawar R, Perez-Benito L, Municoy M, Guallar V, T'Syen D, Dewilde M, Bischoff F, Fraiponts E, Tresadern G, Roevens PWM, Gijsen HJM, De Strooper B.
Serneels L, et al. Among authors: municoy m.
J Biol Chem. 2023 Jun;299(6):104794. doi: 10.1016/j.jbc.2023.104794. Epub 2023 May 9.
J Biol Chem. 2023.
PMID: 37164155
Free PMC article.
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Pre-exascale HPC approaches for molecular dynamics simulations. Covid-19 research: A use case.
Wieczór M, Genna V, Aranda J, Badia RM, Gelpí JL, Gapsys V, de Groot BL, Lindahl E, Municoy M, Hospital A, Orozco M.
Wieczór M, et al. Among authors: municoy m.
Wiley Interdiscip Rev Comput Mol Sci. 2022 May 30:e1622. doi: 10.1002/wcms.1622. Online ahead of print.
Wiley Interdiscip Rev Comput Mol Sci. 2022.
PMID: 35935573
Free PMC article.
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GaudiMM: A modular multi-objective platform for molecular modeling.
Rodríguez-Guerra Pedregal J, Sciortino G, Guasp J, Municoy M, Maréchal JD.
Rodríguez-Guerra Pedregal J, et al. Among authors: municoy m.
J Comput Chem. 2017 Sep 15;38(24):2118-2126. doi: 10.1002/jcc.24847. Epub 2017 Jun 12.
J Comput Chem. 2017.
PMID: 28605037
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