Sirish Kaushik Lakkaraju

Orcid: 0000-0003-1553-5780

According to our database1, Sirish Kaushik Lakkaraju authored at least 11 papers between 2013 and 2024.

Collaborative distances:
  • Dijkstra number2 of four.
  • Erdős number3 of four.

Timeline

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Bibliography

2024
MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics.
J. Comput. Aided Mol. Des., December, 2024

2022
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field.
J. Chem. Inf. Model., 2022

2021
Insights into Glucose-6-phosphate Allosteric Activation of β-Glucosidase A.
J. Chem. Inf. Model., 2021

2019
Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization.
J. Chem. Inf. Model., 2019

2017
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., 2017

2016
DIRECT-ID: An automated method to identify and quantify conformational variations - application to β<sub>2</sub>-adrenergic GPCR.
J. Comput. Chem., 2016

2015
Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules.
J. Chem. Inf. Model., 2015

Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors.
J. Chem. Inf. Model., 2015

2014
Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling.
J. Comput. Aided Mol. Des., 2014

2013
Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach.
J. Chem. Inf. Model., 2013

Estimation of Ligand Efficacies of Metabotropic Glutamate Receptors from Conformational Forces Obtained from Molecular Dynamics Simulations.
J. Chem. Inf. Model., 2013


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