List of works - Ravinder Abrol

3D structure prediction of TAS2R38 bitter receptors bound to agonists phenylthiocarbamide (PTC) and 6-n-propylthiouracil (PROP).

scientific article published on 13 July 2012

A beetle antifreeze protein protects lactate dehydrogenase under freeze-thawing

scientific article published on 19 June 2019

A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells

scientific article

Accurate first-derivative nonadiabatic couplings for the H3 system

article published in 2001

Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists

scientific article published on 22 February 2017

Antifreeze proteins govern the precipitation of trehalose in a freezing-avoiding insect at low temperature

scientific article published on 25 May 2016

Bihelix: Towards de novo structure prediction of an ensemble of G‐protein coupled receptor conformations ⬇️

scientific article published on December 15, 2011

Biological chiral recognition: the substrate's perspective

scientific article published in January 2005

Characterizing and predicting the functional and conformational diversity of seven-transmembrane proteins

scientific article

Chiral Graphs: Reduced Representations of Ligand Scaffolds for Stereoselective Biomolecular Recognition, Drug Design, and Enhanced Exploration of Chemical Structure Space

scientific article published on 21 March 2019

Computation of Vapor Pressure

Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor

scientific article published on 3 December 2015

Computationally-predicted CB1 cannabinoid receptor mutants show distinct patterns of salt-bridges that correlate with their level of constitutive activity reflected in G protein coupling levels, thermal stability, and ligand binding

scientific article

Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation

scientific article published on June 2016

Conformational ensemble view of G protein-coupled receptors and the effect of mutations and ligand binding

scientific article published in January 2013

Down-regulation of pancreatic and duodenal homeobox-1 by somatostatin receptor subtype 5: a novel mechanism for inhibition of cellular proliferation and insulin secretion by somatostatin.

scientific article

Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches.

scientific article

Ethanol Induced Disordering of Pancreatic Acinar Cell Endoplasmic Reticulum: An ER Stress/Defective Unfolded Protein Response Model.

scientific article

Experimental validation of the predicted binding site of Escherichia coli K1 outer membrane protein A to human brain microvascular endothelial cells: identification of critical mutations that prevent E. coli meningitis

scientific article

FOXC1 Activates Smoothened-Independent Hedgehog Signaling in Basal-like Breast Cancer

scientific article

First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes.

scientific article published on January 2012

Genetically encoded photo-cross-linkers map the binding site of an allosteric drug on a G protein-coupled receptor

scientific article

Geometric phase effects inH3predissociation

HER3-targeted protein chimera forms endosomolytic capsomeres and self-assembles into stealth nucleocapsids for systemic tumor homing of RNA interference in vivo

scientific article published on 01 December 2019

Identification and characterization of an activating F229V substitution in the V2 vasopressin receptor in an infant with NSIAD.

scientific article

Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods

scientific article published on 11 September 2017

Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor

scientific article

Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility

scientific article

Molecular basis for dramatic changes in cannabinoid CB1 G protein-coupled receptor activation upon single and double point mutations

scientific article published on January 2013

Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions in pancreatic cancer cells

scientific article

Nonadiabatic effects in the H+H2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level

scientific article published on 01 April 2009

Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: synthesis, neuronal cell culture investigations, and CDK5 docking studies.

scientific article

Predicted 3D structures for adenosine receptors bound to ligands: comparison to the crystal structure

scientific article published on 15 January 2010

Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor

scientific article

Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors

scientific article published on 7 February 2011

Predicted structures of agonist and antagonist bound complexes of adenosine A3 receptor

scientific article

Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth

scientific article published on 11 December 2017

Prediction of the three-dimensional structure for the rat urotensin II receptor, and comparison of the antagonist binding sites and binding selectivity between human and rat receptors from atomistic simulations

scientific article published on September 2010

Predictions of CCR1 chemokine receptor structure and BX 471 antagonist binding followed by experimental validation

scientific article published on 12 July 2006

Pseudo-Symmetric Assembly of Protodomains as a Common Denominator in the Evolution of Polytopic Helical Membrane Proteins

scientific article published on 18 March 2020

Quantum Reaction Dynamics for Multiple Electronic States

scientific article published on 16 January 2003

Resistance to receptor-blocking therapies primes tumors as targets for HER3-homing nanobiologics

scientific article published on 27 December 2017

Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family

scientific article published on 17 September 2009

Structure prediction of G protein-coupled receptors and their ensemble of functionally important conformations.

scientific article

Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications

scientific article

SuperBiHelix method for predicting the pleiotropic ensemble of G-protein-coupled receptor conformations.

scientific article

The Glove-like Structure of the Conserved Membrane Protein TatC Provides Insight into Signal Sequence Recognition in Twin-Arginine Translocation

scientific article

The Predicted 3D Structure of Human DP Prostaglandin G Protein-Coupled Receptor Bound to CPI Antagonist

scientific article published on 21 December 2017

The interaction of N-glycans in Fcγ receptor I α-chain with Escherichia coli K1 outer membrane protein A for entry into macrophages: experimental and computational analysis

scientific article

The predicted ensemble of low-energy conformations of human somatostatin receptor subtype 5 and the binding of antagonists

scientific article published on 13 March 2015

Towards a general model for protein-substrate stereoselectivity

scientific article

Understanding G Protein Selectivity of Muscarinic Acetylcholine Receptors Using Computational Methods

scientific article published on 24 October 2019

Use of G-protein-coupled and -uncoupled CCR5 receptors by CCR5 inhibitor-resistant and -sensitive human immunodeficiency virus type 1 variants.

scientific article published on 6 March 2013

List of works by Ravinder Abrol

3D structure prediction of TAS2R38 bitter receptors bound to agonists phenylthiocarbamide (PTC) and 6-n-propylthiouracil (PROP).

A beetle antifreeze protein protects lactate dehydrogenase under freeze-thawing

A bitter pill for type 2 diabetes? The activation of bitter taste receptor TAS2R38 can stimulate GLP-1 release from enteroendocrine L-cells

Accurate first-derivative nonadiabatic couplings for the H3 system

Activation mechanism of the G protein-coupled sweet receptor heterodimer with sweeteners and allosteric agonists

Antifreeze proteins govern the precipitation of trehalose in a freezing-avoiding insect at low temperature

Bihelix: Towards de novo structure prediction of an ensemble of G‐protein coupled receptor conformations ⬇️

Biological chiral recognition: the substrate's perspective

Characterizing and predicting the functional and conformational diversity of seven-transmembrane proteins

Chiral Graphs: Reduced Representations of Ligand Scaffolds for Stereoselective Biomolecular Recognition, Drug Design, and Enhanced Exploration of Chemical Structure Space

Computation of Vapor Pressure

Computational Prediction and Biochemical Analyses of New Inverse Agonists for the CB1 Receptor

Computationally-predicted CB1 cannabinoid receptor mutants show distinct patterns of salt-bridges that correlate with their level of constitutive activity reflected in G protein coupling levels, thermal stability, and ligand binding

Conformational and Thermodynamic Landscape of GPCR Activation from Theory and Computation

Conformational ensemble view of G protein-coupled receptors and the effect of mutations and ligand binding

Down-regulation of pancreatic and duodenal homeobox-1 by somatostatin receptor subtype 5: a novel mechanism for inhibition of cellular proliferation and insulin secretion by somatostatin.

Elucidating glycosaminoglycan-protein-protein interactions using carbohydrate microarray and computational approaches.

Ethanol Induced Disordering of Pancreatic Acinar Cell Endoplasmic Reticulum: An ER Stress/Defective Unfolded Protein Response Model.

Experimental validation of the predicted binding site of Escherichia coli K1 outer membrane protein A to human brain microvascular endothelial cells: identification of critical mutations that prevent E. coli meningitis

FOXC1 Activates Smoothened-Independent Hedgehog Signaling in Basal-like Breast Cancer

First-principles-based multiscale, multiparadigm molecular mechanics and dynamics methods for describing complex chemical processes.

Genetically encoded photo-cross-linkers map the binding site of an allosteric drug on a G protein-coupled receptor

Geometric phase effects inH3predissociation

HER3-targeted protein chimera forms endosomolytic capsomeres and self-assembles into stealth nucleocapsids for systemic tumor homing of RNA interference in vivo

Identification and characterization of an activating F229V substitution in the V2 vasopressin receptor in an infant with NSIAD.

Identifying multiple active conformations in the G protein-coupled receptor activation landscape using computational methods

Ligand- and mutation-induced conformational selection in the CCR5 chemokine G protein-coupled receptor

Low-frequency and rare exome chip variants associate with fasting glucose and type 2 diabetes susceptibility

Molecular basis for dramatic changes in cannabinoid CB1 G protein-coupled receptor activation upon single and double point mutations

Molecular basis for the interplay of apoptosis and proliferation mediated by Bcl-xL:Bim interactions in pancreatic cancer cells

Nonadiabatic effects in the H+H2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level

Novel purine-based fluoroaryl-1,2,3-triazoles as neuroprotecting agents: synthesis, neuronal cell culture investigations, and CDK5 docking studies.

Predicted 3D structures for adenosine receptors bound to ligands: comparison to the crystal structure

Predicted structure of agonist-bound glucagon-like peptide 1 receptor, a class B G protein-coupled receptor

Predicted structures and dynamics for agonists and antagonists bound to serotonin 5-HT2B and 5-HT2C receptors

Predicted structures of agonist and antagonist bound complexes of adenosine A3 receptor

Predicting glycosaminoglycan surface protein interactions and implications for studying axonal growth

Prediction of the three-dimensional structure for the rat urotensin II receptor, and comparison of the antagonist binding sites and binding selectivity between human and rat receptors from atomistic simulations

Predictions of CCR1 chemokine receptor structure and BX 471 antagonist binding followed by experimental validation

Pseudo-Symmetric Assembly of Protodomains as a Common Denominator in the Evolution of Polytopic Helical Membrane Proteins

Quantum Reaction Dynamics for Multiple Electronic States

Resistance to receptor-blocking therapies primes tumors as targets for HER3-homing nanobiologics

Rottlerin stimulates apoptosis in pancreatic cancer cells through interactions with proteins of the Bcl-2 family

Structure prediction of G protein-coupled receptors and their ensemble of functionally important conformations.

Structure-Based Sequence Alignment of the Transmembrane Domains of All Human GPCRs: Phylogenetic, Structural and Functional Implications

SuperBiHelix method for predicting the pleiotropic ensemble of G-protein-coupled receptor conformations.

The Glove-like Structure of the Conserved Membrane Protein TatC Provides Insight into Signal Sequence Recognition in Twin-Arginine Translocation

The Predicted 3D Structure of Human DP Prostaglandin G Protein-Coupled Receptor Bound to CPI Antagonist

The interaction of N-glycans in Fcγ receptor I α-chain with Escherichia coli K1 outer membrane protein A for entry into macrophages: experimental and computational analysis

The predicted ensemble of low-energy conformations of human somatostatin receptor subtype 5 and the binding of antagonists

Towards a general model for protein-substrate stereoselectivity

Understanding G Protein Selectivity of Muscarinic Acetylcholine Receptors Using Computational Methods

Use of G-protein-coupled and -uncoupled CCR5 receptors by CCR5 inhibitor-resistant and -sensitive human immunodeficiency virus type 1 variants.