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pyCHARMM: Embedding CHARMM Functionality in a Python Framework.
Buckner J, Liu X, Chakravorty A, Wu Y, Cervantes LF, Lai TT, Brooks CL 3rd. Buckner J, et al. Among authors: chakravorty a. J Chem Theory Comput. 2023 Jun 27;19(12):3752-3762. doi: 10.1021/acs.jctc.3c00364. Epub 2023 Jun 2. J Chem Theory Comput. 2023. PMID: 37267404 Free PMC article.
Free Gangliosides Can Alter Amyloid-β Aggregation.
Chakravorty A, McCalpin SD, Sahoo BR, Ramamoorthy A, Brooks CL 3rd. Chakravorty A, et al. J Phys Chem Lett. 2022 Oct 13;13(40):9303-9308. doi: 10.1021/acs.jpclett.2c02362. Epub 2022 Sep 29. J Phys Chem Lett. 2022. PMID: 36174129 Free PMC article.
Entropy of Proteins Using Multiscale Cell Correlation.
Chakravorty A, Higham J, Henchman RH. Chakravorty A, et al. J Chem Inf Model. 2020 Nov 23;60(11):5540-5551. doi: 10.1021/acs.jcim.0c00611. Epub 2020 Sep 29. J Chem Inf Model. 2020. PMID: 32955869
Total free energy analysis of fully hydrated proteins.
Kalayan J, Chakravorty A, Warwicker J, Henchman RH. Kalayan J, et al. Among authors: chakravorty a. Proteins. 2023 Jan;91(1):74-90. doi: 10.1002/prot.26411. Epub 2022 Aug 25. Proteins. 2023. PMID: 35964252 Free PMC article.
Modeling Electrostatic Force in Protein-Protein Recognition.
Shashikala HBM, Chakravorty A, Alexov E. Shashikala HBM, et al. Among authors: chakravorty a. Front Mol Biosci. 2019 Sep 25;6:94. doi: 10.3389/fmolb.2019.00094. eCollection 2019. Front Mol Biosci. 2019. PMID: 31608289 Free PMC article.
170 results