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List of works by Alpeshkumar K Malde

A dynamic pharmacophore drives the interaction between Psalmotoxin-1 and the putative drug target acid-sensing ion channel 1a

scientific article

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

scientific article published on 15 November 2011

Binding of Starch Fragments to the Starch Branching Enzyme: Implications for Developing Slower-Digesting Starch.

scientific article published on 9 July 2015

Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes

scientific article published on 04 November 2010

Comparative Occupancy Analysis (CoOAn) - A Straightforward and Directly Applicable 3D-QSAR Formalism to Extract Molecular Features Obligatory for Designing Potent Leads.

scientific article published on 26 June 2012

Comparative protein modeling of methionine S-adenosyltransferase (MAT) enzyme from Mycobacterium tuberculosis: a potential target for antituberculosis drug discovery.

scientific article published in January 2005

Crystal Structures of Protein-Bound Cyclic Peptides

scientific article published on 02 May 2019

Design of inhibitors of the MurF enzyme of Streptococcus pneumoniae using docking, 3D-QSAR, and de Novo design.

scientific article

Design of short linear peptides that show hydrogen bonding constraints in water

scientific article

Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light-Emitting Diode Films

scientific article published on 7 February 2017

Learning epistatic interactions from sequence-activity data to predict enantioselectivity.

scientific article published on 12 December 2017

Missing Fragments: Detecting Cooperative Binding in Fragment-Based Drug Design

scientific article published on 12 April 2012

Molecular Dynamics Unlocks Atomic Level Self-Assembly of the Exopolysaccharide Matrix of Water-Treatment Granular Biofilms

article

Molecular dynamics simulations reveal structural insights into inhibitor binding modes and functionality in human Group IIA phospholipase A2.

scientific article published on 5 January 2017

MyD88 TIR domain higher-order assembly interactions revealed by microcrystal electron diffraction and serial femtosecond crystallography

scientific article published on 10 May 2021

Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach.

scientific article

Predicting the Prevalence of Alternative Warfarin Tautomers in Solution

scientific article published on 25 July 2018

Protein α-turns recreated in structurally stable small molecules

scientific article

SARM1 is a metabolic sensor activated by an increased NMN/NAD<sup>+</sup> ratio to trigger axon degeneration

scientific article published on 02 March 2021

Synthesis and evaluation of S-4-(3-thienyl)phenyl-alpha-methylacetic acid.

scientific article published in February 2004

Synthesis, anti-tuberculosis activity, and 3D-QSAR study of ring-substituted-2/4-quinolinecarbaldehyde derivatives

scientific article published on 14 July 2006

Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies

scientific article published on 30 January 2014

The Automated Topology Builder Version 3.0 (ATB3.0): Prediction of Solvation Free Enthalpies in Water and Hexane

scientific article published on 22 October 2018

The Effect of Binding on the Enantioselectivity of an Epoxide Hydrolase

scientific article published on 9 February 2018

The characterization of modified starch branching enzymes: toward the control of starch chain-length distributions

scientific article

Using Theory to Reconcile Experiment: The Structural and Thermodynamic Basis of Ligand Recognition by Phenylethanolamine N-Methyltransferase (PNMT).

scientific article published on 30 March 2011

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