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List of works by Diwakar Shukla

A network of molecular switches controls the activation of the two-component response regulator NtrC.

scientific article

Activation pathway of Src kinase reveals intermediate states as targets for drug design

scientific article published on 3 March 2014

Arginine and the Hofmeister Series: the role of ion-ion interactions in protein aggregation suppression.

scientific article

Automatic Selection of Order Parameters in the Analysis of Large Scale Molecular Dynamics Simulations.

scientific article

CaCO(3) nanoparticle synthesis by carbonation of lime solution in microemulsion systems

scientific article published on 03 January 2007

Characterizing Conformational Dynamics of Proteins Using Evolutionary Couplings

scientific article published on 2 January 2018

Cloud computing approaches for prediction of ligand binding poses and pathways.

scientific article

Coagulation of nanoparticles in reverse micellar systems: a Monte Carlo model

scientific article published in November 2005

Complex interactions between molecular ions in solution and their effect on protein stability

scientific article published on 31 October 2011

Complex pathways in folding of protein G explored by simulation and experiment.

scientific article

Conformational heterogeneity of the calmodulin binding interface.

scientific article published on 4 April 2016

Conserve Water: A Method for the Analysis of Solvent in Molecular Dynamics.

scientific article published in March 2015

Corrigendum: Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways

scientific article published on 01 September 2015

Corrigendum: Conformational heterogeneity of the calmodulin binding interface.

scientific article published on 10 August 2016

Degradation of complex arabinoxylans by human colonic Bacteroidetes

scientific article published on 19 January 2021

Distinct Substrate Transport Mechanism Identified in Homologous Sugar Transporters

scientific article published on 26 September 2019

Divalent cations promote TALE DNA-binding specificity

scientific article published on 01 February 2020

Dodine as a Kosmo-Chaotropic Agent

scientific article published on 08 May 2019

Elucidating Ligand-Modulated Conformational Landscape of GPCRs Using Cloud-Computing Approaches

scientific article published on 24 March 2015

Engineered ACE2 decoy mitigates lung injury and death induced by SARS-CoV-2 variants

scientific article published on 19 January 2022

Enhanced unbiased sampling of protein dynamics using evolutionary coupling information

scientific article published on 5 October 2017

Free Energy Landscape of the Complete Transport Cycle in a Key Bacterial Transporter

scientific article published on 28 August 2018

Heat dissipation guides activation in signaling proteins

scientific article

Impact of Increased Membrane Realism on Conformational Sampling of Proteins

scientific article published on 02 August 2021

Inhibition of lung microbiota-derived proapoptotic peptides ameliorates acute exacerbation of pulmonary fibrosis

scientific article published on 23 March 2022

Ion Gel Dynamic Templates for Large Modulation of Morphology and Charge Transport Properties of Solution-Coated Conjugated Polymer Thin Films.

scientific article published on 13 June 2019

Leveraging machine learning models for peptide–protein interaction prediction

scientific article published in 2024

Markov State Models and tICA Reveal a Nonnative Folding Nucleus in Simulations of NuG2.

scientific article published on April 2016

Maximizing Kinetic Information Gain of Markov State Models for Optimal Design of Spectroscopy Experiments

scientific article published on 20 November 2018

Mechanistic origin of partial agonism of tetrahydrocannabinol for cannabinoid receptors

scientific article published on 26 February 2022

Modeling of formation of nanoparticles in reverse micellar systems: Ostwald ripening of silver halide particles

scientific article published on 01 April 2009

Modeling shell formation in core-shell nanocrystals in reverse micelle systems

scientific article published in November 2006

Molecular Basis of the Glucose Transport Mechanism in Plants

scientific article published on 29 May 2019

Molecular Mechanism of Brassinosteroid Perception by the Plant Growth Receptor BRI1

scientific article published on 07 January 2020

Molecular computations of preferential interaction coefficients of proteins.

scientific article

Molecular dynamics simulations reveal the conformational dynamics of Arabidopsis thaliana BRI1 and BAK1 receptor-like kinases.

scientific article published on 30 May 2017

Molecular level insight into intra-solvent interaction effects on protein stability and aggregation.

scientific article published on 06 July 2011

Predicting Optimal DEER Label Positions to Study Protein Conformational Heterogeneity

scientific article

Publisher Correction: Enhanced unbiased sampling of protein dynamics using evolutionary coupling information

scientific article published on 19 December 2017

Reinforcement Learning Based Adaptive Sampling: REAPing Rewards by Exploring Protein Conformational Landscapes

scientific article published on 28 August 2018

SAXS-guided Enhanced Unbiased Sampling for Structure Determination of Proteins and Complexes ⬇️

scientific article published in Scientific Reports

Structural Consequences of Multisite Phosphorylation in the BAK1 Kinase Domain

scientific article published on 03 January 2020

Structural architecture of a dimeric class C GPCR based on co-trafficking of sweet taste receptor subunits

scientific article published on 05 February 2019

Transition path theory analysis of c-Src kinase activation

scientific article published on August 2016

Understanding the role of arginine as an eluent in affinity chromatography via molecular computations

scientific article published on 28 February 2011

Understanding the synergistic effect of arginine and glutamic acid mixtures on protein solubility.

scientific article published on 27 September 2011

Universality of the Sodium Ion Binding Mechanism in Class A G-Protein-Coupled Receptors

scientific article published on 6 February 2018

Using molecular simulation to explore the nanoscale dynamics of the plant kinome.

scientific article published on 9 March 2018

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