level-one heading

Writers
Data Analysts
Consultants
Product Developers
Researchers
Why Kolabtree
Getting started is quick and easy. No upfront fees
It’s free to request a service and invite bids from experts
Discuss requirements with the expert in detail before accepting statement of work from Kolabtree
Collaborate with the expert directly to get your work done the right way
Fund project when you hire the expert, but approve the deliverables only once work is done
Want to hire this expert for a project? Request a quote for free.
Profile Details
Create Project
★★★★★
☆☆☆☆☆
USD 50 /hr
Hire {0}. {1}
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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 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). Microsoft.AspNetCore.Mvc.Localization.LocalizedHtmlString 3055--3060. American Chemical Society ({ACS})