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List of works by Himanshu Khandelia

A novel role for methyl cysteinate, a cysteine derivative, in cesium accumulation in Arabidopsis thaliana

scientific article

A single K-binding site in the crystal structure of the gastric proton pump

scientific article published on 22 August 2019

Accelerating All-Atom MD Simulations of Lipids Using a Modified Virtual-Sites Technique

scientific article published on 01 December 2014

An overview of molecular dynamics simulations of oxidized lipid systems, with a comparison of ELBA and MARTINI force fields for coarse grained lipid simulations.

scientific article published on 5 April 2016

Annexin A4 trimers are recruited by high membrane curvatures in giant plasma membrane vesicles

scientific article published on 05 August 2020

C24 Sphingolipids Govern the Transbilayer Asymmetry of Cholesterol and Lateral Organization of Model and Live-Cell Plasma Membranes

scientific article published on 01 July 2018

Cation-pi interactions stabilize the structure of the antimicrobial peptide indolicidin near membranes: molecular dynamics simulations

scientific article published on January 2007

Cholesterol binding to the sterol-sensing region of Niemann Pick C1 protein confines dynamics of its N-terminal domain

scientific article published on 06 October 2020

Conformations of double-headed, triple-tailed phospholipid oxidation lipid products in model membranes

scientific article published on 6 April 2013

Correction to: The CAPOS mutation in ATP1A3 alters Na/K-ATPase function and results in auditory neuropathy which has implications for management

scientific article published on 12 February 2018

Correlation between simulated physicochemical properties and hemolycity of protegrin-like antimicrobial peptides: predicting experimental toxicity.

scientific article published on 28 March 2008

Design of new fluorescent cholesterol and ergosterol analogs: Insights from theory

scientific article published on 8 May 2015

Different footprints of the Zika and dengue surface proteins on viral membranes

scholarly article by Christian R Wewer & Himanshu Khandelia published 11 July 2018 in Soft Matter

Distribution of Neutral Lipids in the Lipid Droplet Core

scientific article published on 15 September 2014

Driving engineering of novel antimicrobial peptides from simulations of peptide-micelle interactions

scientific article

Electrostatic Stabilization Plays a Central Role in Autoinhibitory Regulation of the Na+,K+-ATPase

scientific article published in January 2017

Evidence for ATP Interaction with Phosphatidylcholine Bilayers

scientific article published on 19 July 2019

Faster Simulations with a 5 fs Time Step for Lipids in the CHARMM Force Field

scientific article published on 25 May 2018

Glutamate Water Gates in the Ion Binding Pocket of Na+ Bound Na+, K+-ATPase

scientific article published on 13 January 2017

High-Affinity Small Molecule−Phospholipid Complex Formation: Binding of Siramesine to Phosphatidic Acid

scientific article published on 04 September 2008

How can a beta-sheet peptide be both a potent antimicrobial and harmfully toxic? Molecular dynamics simulations of protegrin-1 in micelles.

scientific article published in January 2006

Inclusion of terpenoid plant extracts in lipid bilayers investigated by molecular dynamics simulations

scientific article published on 11 November 2010

Insights into the role of cyclic ladderane lipids in bacteria from computer simulations

scientific article published on 13 April 2014

Interaction of N-terminal peptide analogues of the Na+,K+-ATPase with membranes

scientific article published on 06 March 2018

Interaction of salicylate and a terpenoid plant extract with model membranes: reconciling experiments and simulations

scientific article

Interaction of the mononucleotide UMP with a fluid phospholipid bilayer

scientific article published on 07 October 2019

K binding and proton redistribution in the EP state of the H, K-ATPase

scientific article published in Scientific Reports

K+ congeners that do not compromise Na+ activation of the Na+,K+-ATPase: hydration of the ion binding cavity likely controls ion selectivity

scientific article published on 22 December 2014

Lipid Configurations from Molecular Dynamics Simulations

Lipid Structure in Triolein Lipid Droplets

scientific article published on 20 August 2014

Lipid gymnastics: evidence of complete acyl chain reversal in oxidized phospholipids from molecular simulations

scientific article published on April 2009

Lipid peroxidation and water penetration in lipid bilayers: a W-band EPR study.

scientific article

Membrane Tubulation in Lipid Vesicles Triggered by the Local Application of Calcium Ions.

scientific article

Membrane accessibility of glutathione

scientific article published on 30 July 2015

Membrane invagination induced by Shiga toxin B-subunit: from molecular structure to tube formation

scientific article published on 12 April 2016

Molecular Mechanism of Na+,K+-ATPase Malfunction in Mutations Characteristic of Adrenal Hypertension

scientific article published on 24 January 2014

Molecular dynamics investigation of the influence of anionic and zwitterionic interfaces on antimicrobial peptides' structure: implications for peptide toxicity and activity

scientific article

Molecular dynamics simulations of helical antimicrobial peptides in SDS micelles: what do point mutations achieve?

scientific article

Molecular dynamics simulations of the helical antimicrobial peptide ovispirin-1 in a zwitterionic dodecylphosphocholine micelle: insights into host-cell toxicity

scientific article

Molecular dynamics simulations of the interactions of medicinal plant extracts and drugs with lipid bilayer membranes

scientific article published on 16 May 2013

Molecular mechanism of the allosteric enhancement of the umami taste sensation

scientific article published on 24 July 2012

Neurological disease mutations compromise a C-terminal ion pathway in the Na(+)/K(+)-ATPase.

scientific article published on 15 August 2010

Novel Ultrathin Membranes Composed of Organic Ions

scientific article published on 26 March 2013

On identifying collective displacements in apo-proteins that reveal eventual binding pathways

scientific article published on 15 January 2019

Pairing of cholesterol with oxidized phospholipid species in lipid bilayers

scientific article published in January 2014

Parameterization of a coarse-grained model of cholesterol with point-dipole electrostatics

scientific article published on 26 September 2018

Perillyl alcohol: Dynamic interactions with the lipid bilayer and implications for long-term inhalational chemotherapy for gliomas

scientific article published on 5 January 2016

Phenothiazines alter plasma membrane properties and sensitize cancer cells to injury by inhibiting annexin-mediated repair

scientific article published on 26 July 2021

Propofol modulates the lipid phase transition and localizes near the headgroup of membranes

scientific article

Protein kinase A (PKA) phosphorylation of Na+/K+-ATPase opens intracellular C-terminal water pathway leading to third Na+-binding site in molecular dynamics simulations

scientific article

Quantifying the Relationship between Curvature and Electric Potential in Lipid Bilayers

scientific article published on 23 May 2016

Reinforcing the membrane-mediated mechanism of action of the anti-tuberculosis candidate drug thioridazine with molecular simulations

scientific article published on 01 February 2014

Relative free energy of binding between antimicrobial peptides and SDS or DPC micelles

scientific article

Role of wound instillation with bupivacaine through surgical drains for postoperative analgesia in modified radical mastectomy

scientific article

Selective chemical binding enhances cesium tolerance in plants through inhibition of cesium uptake

scientific article published on 5 March 2015

Structural design of intrinsically fluorescent oxysterols

scientific article published on 26 December 2017

Structure of the antimicrobial beta-hairpin peptide protegrin-1 in a DLPC lipid bilayer investigated by molecular dynamics simulation

scientific article published on 15 December 2006

Tension moderation and fluctuation spectrum in simulated lipid membranes under an applied electric potential

scientific article published in October 2013

The CAPOS mutation in ATP1A3 alters Na/K-ATPase function and results in auditory neuropathy which has implications for management

scientific article published on 5 January 2018

The N Terminus of Sarcolipin Plays an Important Role in Uncoupling Sarco-endoplasmic Reticulum Ca2+-ATPase (SERCA) ATP Hydrolysis from Ca2+ Transport

scientific article published on 16 April 2015

The effects of globotriaosylceramide tail saturation level on bilayer phases

scientific article published on 01 February 2015

The impact of peptides on lipid membranes.

scientific article published on 02 March 2008

The role of caveolin-1 in lipid droplets and their biogenesis

scientific article

Thermodynamic Investigation of the Mechanism of Heat Production During Membrane Depolarization

scientific article published on 30 March 2020

To gate or not to gate: using molecular dynamics simulations to morph gated plant aquaporins into constitutively open conformations.

scientific article published in April 2009

Triglyceride blisters in lipid bilayers: implications for lipid droplet biogenesis and the mobile lipid signal in cancer cell membranes

scientific article

Tuning of the Na,K-ATPase by the beta subunit

scientific article published on 5 February 2016

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