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USD 50 /hr
Hire Dr. Dipankar R.
Canada
USD 50 /hr

Theoretical/Computational Chemistry, Molecular Simulations, Statistical & Predictive Modeling, Machine Learning, HPC

Profile Summary
Subject Matter Expertise
Services
Writing Technical Writing
Research Scientific and Technical Research
Consulting Scientific and Technical Consulting
Data & AI Predictive Modeling, Statistical Analysis
Work Experience

Postdoctoral Research Associate

Research Foundation of CUNY

- Present

Research Associate

University of Alberta

March 2018 - Present

Postdoctoral Trainee

University of Alberta

May 2016 - Present

Education

PhD

Indian Institute of Technology, Mumbai, India

July 2003 - February 2010

Certifications
  • Certification details not provided.
Publications
JOURNAL ARTICLE
Dipankar Roy, Chandan Patel (2023). Revisiting the Use of Quantum Chemical Calculations in LogPoctanol-water Prediction . Molecules.
DIPANKAR ROY, chandan Patel (2023). Revisiting the Use of Quantum Chemical Calculations in LogP<sub>octanol-water</sub> Prediction . Molecules.
Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory <head> <META HTTP-EQUIV="Refresh" CONTENT="0;URL=/servlet/useragent"> </head> . Molecules.
DIPANKAR ROY, Andriy Kovalenko (2022). Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory . Molecules.
Dipankar Roy, Andriy Kovalenko (2022). Liquid Structures of Chloroethenes from Molecular Simulations and Electronic Structure Calculations . Fluid Phase Equilibria.
Dipankar Roy, Chandan Patel (2022). Octanol–Water Partition Coefficients of Fluorinated Drug Molecules with Continuum Solvation Models . The Journal of Physical Chemistry A.
Dipankar Roy, Andriy Kovalenko (2021). A molecular solvation theory simulation of liquid alkyl esters of acetic acid with the 3D Reference Interaction Site Model . Journal of Molecular Liquids.
Dipankar Roy, Chandan Patel(2021). A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations . Physchem. 1. (3). p. 232--242. {MDPI} {AG}
Dipankar Roy, Andriy Kovalenko(2021). Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory . J. 4. (4). p. 604--614. {MDPI} {AG}
DIPANKAR ROY, Chandan Patel (2021). A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations . Physchem.
DIPANKAR ROY, Chandan Patel (2021). A Computational Study of Molecular Mechanism of Chloroquine Resistance by Chloroquine Resistance Transporter Protein of Plasmodium falciparum via Molecular Modeling and Molecular Simulations . Physchem.
DIPANKAR ROY, Andriy Kovalenko (2021). Benchmarking Free Energy Calculations in Liquid Aliphatic Ketone Solvents Using the 3D-RISM-KH Molecular Solvation Theory . J.
Dipankar Roy, Devjyoti Dutta, Andriy Kovalenko (2021). Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory . Physchem.
DIPANKAR ROY, Devjyoti Dutta, Andriy Kovalenko (2021). Predicting 1,9-Decadiene−Water Partition Coefficients Using the 3D-RISM-KH Molecular Solvation Theory . Physchem.
Dipankar Roy, Andriy Kovalenko (2021). Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory . International Journal of Molecular Sciences.
DIPANKAR ROY, Andriy Kovalenko (2021). Biomolecular Simulations with the Three-Dimensional Reference Interaction Site Model with the Kovalenko-Hirata Closure Molecular Solvation Theory . International Journal of Molecular Sciences.
Dipankar Roy, Devjyoti Dutta, David S. Wishart, Andriy Kovalenko(2021). Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet? . Journal of Computer-Aided Molecular Design. 35. (2). p. 261--269. Springer Science and Business Media {LLC}
Dipankar Roy, Andriy Kovalenko(2020). Application of the Approximate 3D-Reference Interaction Site Model (RISM) Molecular Solvation Theory to Acetonitrile as Solvent . The Journal of Physical Chemistry B. 124. (22). p. 4590--4597. American Chemical Society ({ACS})
Dipankar Roy, Vijaya Kumar Hinge, Andriy Kovalenko(2019). Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors . Journal of Computer-Aided Molecular Design. 33. (11). p. 965--971. Springer Science and Business Media {LLC}
Dipankar Roy, Andriy Kovalenko(2019). Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent . Journal of Computer-Aided Molecular Design. 33. (10). p. 905--912. Springer Science and Business Media {LLC}
Dipankar Roy, Vijaya Kumar Hinge, Andriy Kovalenko (2019). To Pass or Not To Pass: Predicting the Blood–Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory . ACS Omega.
Dipankar Roy, Vijaya Kumar Hinge, Nikolay Blinov, David S. Wishart, Andriy Kovalenko(2019). The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations . Journal of Computer-Aided Molecular Design. 33. (10). p. 913--926. Springer Science and Business Media {LLC}
Dipankar Roy, Vijaya Kumar Hinge, Andriy Kovalenko(2019). Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds . Journal of Computer-Aided Molecular Design. 33. (6). p. 605--611. Springer Science and Business Media {LLC}
Dipankar Roy, Andriy Kovalenko(2019). Performance of 3D-RISM-KH in Predicting Hydration Free Energy: Effect of Solute Parameters . The Journal of Physical Chemistry A. 123. (18). p. 4087--4093. American Chemical Society ({ACS})
Dipankar Roy, Vijaya Kumar Hinge, Andriy Kovalenko(2019). Predicting Blood–Brain Partitioning of Small Molecules Using a Novel Minimalistic Descriptor-Based Approach via the 3D-RISM-KH Molecular Solvation Theory . ACS Omega. 4. (2). p. 3055--3060. American Chemical Society ({ACS})