List of works by Abhishek Singharoy

A structural model of the active ribosome-bound membrane protein insertase YidC

scientific article

Advances in the molecular dynamics flexible fitting method for cryo-EM modeling

scientific article published on 21 January 2016

Atomic Detail Visualization of Photosynthetic Membranes with GPU-Accelerated Ray Tracing

scientific article published on July 2016

Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2

scientific article

CHARMM-GUI MDFF/xMDFF Utilizer for Molecular Dynamics Flexible Fitting Simulations in Various Environments

scientific article

ChAdOx1 interacts with CAR and PF4 with implications for thrombosis with thrombocytopenia syndrome

scientific article published on 01 December 2021

Charge Transfer and Chemo-Mechanical Coupling in Respiratory Complex I

scientific article published on 29 April 2020

Conserved methionine dictates substrate preference in Nramp-family divalent metal transporters

scientific article published on 29 August 2016

Constructing atomic structural models into cryo-EM densities using molecular dynamics - Pros and cons

scientific article published on 07 August 2018

Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of Vo complex

scientific article published on 07 October 2020

Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge

scientific article published on 04 February 2021

Crystal Structure and Conformational Change Mechanism of a Bacterial Nramp-Family Divalent Metal Transporter

scientific article published on 8 November 2016

Data-guided Multi-Map variables for ensemble refinement of molecular movies

scientific article published on 01 December 2020

Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles

scientific article published on 25 March 2016

Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials

scientific article published on 30 March 2020

Macromolecular Crystallography for Synthetic Abiological Molecules: Combining xMDFF and PHENIX for Structure Determination of Cyanostar Macrocycles

scientific article published on 29 June 2015

Molecular dynamics-based refinement and validation for sub-5 Å cryo-electron microscopy maps

scientific article published on 07 July 2016

Overall energy conversion efficiency of a photosynthetic vesicle

scientific article

Retrieving functional pathways of biomolecules from single-particle snapshots

scientific article published on 18 September 2020

Scalable molecular dynamics on CPU and GPU architectures with NAMD ⬇️

scientific article published on 01 July 2020

Structural mechanism of voltage-dependent gating in an isolated voltage-sensing domain

scientific article

xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures

scientific article

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