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ORCIDSirish Kaushik Lakkaraju
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2020 – today
- 2024
[j11]Alexander C. Brueckner, Benjamin Shields, Palani Kirubakaran, Alexander Suponya, Manoranjan Panda, Shana L. Posy, Stephen R. Johnson, Sirish Kaushik Lakkaraju:
MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics. J. Comput. Aided Mol. Des. 38(1): 24 (2024)- 2022
- [j10]Lorenzo D'amore
, David F. Hahn, David L. Dotson, Joshua T. Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David L. Mobley, Arjun Narayanan, Christina E. M. Schindler, William C. Swope, Pieter J. in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern:
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field. J. Chem. Inf. Model. 62(23): 6094-6104 (2022) - 2021
- [j9]Anderson A. Gomes, Gustavo F. da Silva, Sirish Kaushik Lakkaraju, Beatriz Gomes Guimarães, Alexander D. MacKerell Jr., Maria de Lourdes B. Magalhães:
Insights into Glucose-6-phosphate Allosteric Activation of β-Glucosidase A. J. Chem. Inf. Model. 61(4): 1931-1941 (2021)
2010 – 2019
- 2019
- [j8]Vincent D. Ustach, Sirish Kaushik Lakkaraju, Sunhwan Jo, Wenbo Yu, Wenjuan Jiang, Alexander D. MacKerell Jr.:
Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization. J. Chem. Inf. Model. 59(6): 3018-3035 (2019) - 2017
- [j7]E. Prabhu Raman, Sirish Kaushik Lakkaraju, Rajiah Aldrin Denny, Alexander D. MacKerell Jr.:
Estimation of relative free energies of binding using pre-computed ensembles based on the single-step free energy perturbation and the site-identification by Ligand competitive saturation approaches. J. Comput. Chem. 38(15): 1238-1251 (2017) - 2016
- [j6]Sirish Kaushik Lakkaraju, Justin A. Lemkul, Jing Huang, Alexander D. MacKerell Jr.:
DIRECT-ID: An automated method to identify and quantify conformational variations - application to β2-adrenergic GPCR. J. Comput. Chem. 37(4): 416-425 (2016) - 2015
- [j5]Wenbo Yu, Sirish Kaushik Lakkaraju, E. Prabhu Raman, Lei Fang, Alexander D. MacKerell Jr.:
Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules. J. Chem. Inf. Model. 55(2): 407-420 (2015) - [j4]Sirish Kaushik Lakkaraju, Wenbo Yu, E. Prabhu Raman, Alena V. Hershfeld, Lei Fang, Deepak Deshpande, Alexander D. MacKerell Jr.:
Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors. J. Chem. Inf. Model. 55(3): 700-708 (2015) - 2014
- [j3]Wenbo Yu, Sirish Kaushik Lakkaraju, E. Prabhu Raman, Alexander D. MacKerell Jr.:
Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling. J. Comput. Aided Mol. Des. 28(5): 491-507 (2014) - 2013
- [j2]Sirish Kaushik Lakkaraju, Fengtian Xue, Alan I. Faden, Alexander D. MacKerell Jr.:
Estimation of Ligand Efficacies of Metabotropic Glutamate Receptors from Conformational Forces Obtained from Molecular Dynamics Simulations. J. Chem. Inf. Model. 53(6): 1337-1349 (2013) - [j1]E. Prabhu Raman, Wenbo Yu, Sirish Kaushik Lakkaraju, Alexander D. MacKerell Jr.:
Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach. J. Chem. Inf. Model. 53(12): 3384-3398 (2013)
Coauthor Index
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