Faculty Profiles - AKHIL PRATAP SINGH

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AKHIL PRATAP SINGH

Organization

Scheduled update Special-Appointment Assistant Professor

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Research Interests

Drug Delivery Systems
Force Fields Development
Coarse-grained modeling
Biomolecular Dynamics
Ionic liquids
Biomolecule-Substrate Interactions
Free Energy Calculations

Education

Indian Institute of Technology (IIT) Madras, Chennai, India Department of Chemistry Doctor of Philosophy (PhD)

2011.7 - 2017.3

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Country： India

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Research History

Okayama University, Japan The Research Institute for Interdisciplinary Science Assistant professor

2025.2

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Country：Japan

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University of Fribourg, Switzerland Department of Biology Senior Researcher Senior Researcher

2021.10 - 2024.12

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Country：Switzerland

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Nagoya University, Japan Department of Materials Chemistry Researcher

2018.7 - 2021.9

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Country：Japan

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Papers

SPICA Force Field for Nucleic Acids and Its Application to Lipid Nanoparticles

Akhil Pratap Singh, Hiroki Tanaka, Yusuke Miyazaki, Wataru Shinoda

The Journal of Physical Chemistry B 2025.6

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)

DOI： 10.1021/acs.jpcb.5c01729

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In Silico Study of Ionizable Lipid Nanoparticles Using the SPICA Force Field

Akhil Pratap Singh, Hiroki Tanaka, Yusuke Miyazaki, Shusaku Nagano, Wataru Shinoda

Journal of Chemical Theory and Computation 21 ( 12 ) 6226 - 6238 2025.6

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)

DOI： 10.1021/acs.jctc.5c00498

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RNA Order Regulates Its Interactions with Zwitterionic Lipid Bilayers

Akhil Pratap Singh, Janak Prabhu, Stefano Vanni

Nano Letters 25 ( 1 ) 77 - 83 2024.12

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)

DOI： 10.1021/acs.nanolett.4c04153

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Pragmatic Coarse-Graining of Proteins: Models and Applications

Luís Borges-Araújo, Ilias Patmanidis, Akhil P. Singh, Lucianna H. S. Santos, Adam K. Sieradzan, Stefano Vanni, Cezary Czaplewski, Sergio Pantano, Wataru Shinoda, Luca Monticelli, Adam Liwo, Siewert J. Marrink, Paulo C. T. Souza

Journal of Chemical Theory and Computation 19 ( 20 ) 7112 - 7135 2023.10

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Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)

DOI： 10.1021/acs.jctc.3c00733

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An in silico osmotic pressure approach allows characterization of pressure–area isotherms of lipid monolayers at low molecular areas

Janak Prabhu, Akhil Pratap Singh, Stefano Vanni

Soft Matter 19 ( 18 ) 3377 - 3385 2023

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)

We present an improved computational methodology to characterise surface pressure–area (Π–A) isotherms for Langmuir monolayers. Our approach is particularly suited to the study of Π–A isotherms at low molecular areas.

DOI： 10.1039/d2sm01419j

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Extended H-Bonding through Protic Ionic Liquids Facilitates the Growth and Stability of Water Domains in Hydrophobic Environment

Soumik Bardhan, Mohammad Homaidur Rahman, Shankha Banerjee, Akhil Pratap Singh, Sanjib Senapati

Langmuir 36 ( 50 ) 15362 - 15372 2020.12

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Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)

DOI： 10.1021/acs.langmuir.0c02855

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Study on the Conformation of Entrapped Protein inside the Reverse Micellar Confinement Based on the Amino Acid Derived Ionic Liquid

Kaushik Kundu, Akhil Pratap Singh, Somenath Panda, Vikram Singh, Ramesh L. Gardas, Sanjib Senapati

ChemistrySelect 3 ( 17 ) 4768 - 4776 2018.5

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Publishing type：Research paper (scientific journal) Publisher：Wiley

Abstract

Owing to superior surface‐activity and versatility in functionalization compared to conventional surfactants, surface‐active ionic liquids (SAILs) gained immense interest in recent years. Toxicity and biodegradation remain central issues while dealing with the SAILs and thus, the quest for synthesis of greener SAILs is increasing day by day. Keeping in view of the importance of SAIL's performance, we undertook the present study for the formulation of reverse micelles (RMs) using biodegradable L‐proline propyl ester lauryl sulfate ([ProC₃][LS]) in cyclohexane (Cy). The formation of RMs was confirmed from the phase behavior and dynamic light scattering (DLS) studies. Fourier‐transform infrared spectroscopy (FTIR) study revealed the solvation of anionic head group through H‐bonding by added water. An increased micropolarity and reduced microviscosity were evidenced inside the RM droplets as a function of hydration level. Finally, the encapsulation of BSA protein in RMs was investigated through the fluorescence, circular dichroism and DLS studies, which showed conformation with higher degree of secondary structural content than the native state inside the droplet core at higher hydration. Our results signify the importance of the role of hydration in the function of enzyme or protein molecules in molecular crowding environments. These facts certainly prove the versatility of this kind of organized assemblies to alter their inherent properties simply by changing water content.

DOI： 10.1002/slct.201800918

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Aggregation behaviour of biocompatible choline carboxylate ionic liquids and their interactions with biomolecules through experimental and theoretical investigations

Somenath Panda, Kaushik Kundu, Anusha Basaiahgari, Akhil Pratap Singh, Sanjib Senapati, Ramesh L. Gardas

New Journal of Chemistry 42 ( 9 ) 7105 - 7118 2018

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Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)

The self-assembly of long-chain choline carboxylates accompanied by their interaction with BSA protein were investigated with focus on environmental sustainability.

DOI： 10.1039/c8nj00336j

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Understanding Differential Interaction of Protic and Aprotic Ionic Liquids inside Molecular Confinement

Somenath Panda, Kaushik Kundu, Akhil Pratap Singh, Sanjib Senapati, Ramesh L. Gardas

The Journal of Physical Chemistry B 121 ( 41 ) 9676 - 9687 2017.10

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Publishing type：Research paper (scientific journal) Publisher：American Chemical Society (ACS)

DOI： 10.1021/acs.jpcb.7b07945

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Enhanced stability and water solubilizing capacity of water-in-oil microemulsions based on protic ionic liquids

Akhil Pratap Singh, Kaushik Kundu, Vikram Singh, Ramesh L. Gardas, Sanjib Senapati

Physical Chemistry Chemical Physics 19 ( 38 ) 26132 - 26144 2017

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)

In view of this limited research on pILs in microemulsions, here we study the formation and characterization of a series of pIL–water/oil microemulsions with specific questions on the effect of pILs on water uptake capacity and thermal stability of W/O microemulsions.

DOI： 10.1039/c7cp04313a

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How water manifests the structural regimes in ionic liquids

Akhil Pratap Singh, Ramesh L. Gardas, Sanjib Senapati

Soft Matter 13 ( 12 ) 2348 - 2361 2017

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)

DOI： 10.1039/c6sm02539k

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Environmentally benign tetramethylguanidinium cation based ionic liquids

Akhil Pratap Singh, Devilakshmi Sithambaram, Rutvi Sanghavi, Piyush Kumar Gupta, Rama Shanker Verma, Mukesh Doble, Ramesh L. Gardas, Sanjib Senapati

New Journal of Chemistry 41 ( 20 ) 12268 - 12277 2017

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)

Ionic liquids (ILs) are being considered as greener alternatives to conventional organic solvents.

DOI： 10.1039/c7nj03167j

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Divergent trend in density versus viscosity of ionic liquid/water mixtures: a molecular view from guanidinium ionic liquids

Akhil Pratap Singh, Ramesh L. Gardas, Sanjib Senapati

Physical Chemistry Chemical Physics 17 ( 38 ) 25037 - 25048 2015

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Authorship：Lead author Publishing type：Research paper (scientific journal) Publisher：Royal Society of Chemistry (RSC)

Ionic liquids (ILs) have shown great potential in the dissolution and stability of biomolecules when a low-to-moderate quantity of water is added.

DOI： 10.1039/c5cp02841h

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Books

MXenes as Surface- Active Advanced Materials | MXenes in Photothermal therapy

Moumita Saha, Ambrish Kumar: Akhil, Pratap Singh, Vaishali Khokhar, Shruti Trivedi, Kamalakant Behera（ Role： Joint author）

Esevier 2024 （ ISBN:9780443135897 ）

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Presentations

Intramolecular hydrogen bonding: A key factor in RNA binding to ordered phosphatidylcholines lipid bilayer

Singh A. P.

CECAM (Centre Européen de Calcul Atomique et Moléculaire) 2023, Paris, France

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Event date： 2023.6.26 - 2023.6.28

Language：English Presentation type：Oral presentation (general)

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A novel in silico approach to characterize pressure-area isotherms of Langmuir monolayers Invited

Singh A. P., Stefano Vanni

BiomembraneDays 2022, Max Planck Institute of Colloids and Interfaces Berlin, Germany

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Event date： 2022.9.19 - 2022.9.21

Language：English Presentation type：Oral presentation (invited, special)

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Molecular view of lipid based nanoparticles as drug delivery system revealed by coarse grained simulation

Singh, A. P., H. Tanaka, Y. Miyazaki and W., Shinoda

33th symposium of the molecular simulation society of Japan, Nagoya Japan

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Event date： 2019.12.9 - 2019.12.11

Language：English Presentation type：Poster presentation

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How water manifest structural regimes in guanidinium based ionic liquids

Singh, A. P., R. L. Gardas, S. Senapati

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Event date： 2016.7.3 - 2016.7.8

Language：English Presentation type：Poster presentation

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A Comprehensive Study of the Thermo physical properties of Biocompatible Guanidinium based Ionic Liquids (ILs)/ water binary mixtures

Singh, A. P., R. L. Gardas, S. Senapati

Ionic Liquids Gordon Research Conference, Newry, Maine, United States

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Event date： 2014.8.22

Language：English Presentation type：Oral presentation (general)

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Awards

National Post-Doctoral Fellowship

2017.9 The Science and Engineering Research Board I Department of Science & Technology India

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Half-Time Research Assistantship (HTRA) Fellowship

2011.7 The Indian Institute of Technology (IIT) Madras, Chennai, India

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Research Projects

Novel solvent for long term stability of native protein: hydrated ionic liquids

2017.09 - 2019.08

Science and Engineering Research Board| The Department of Science and Technology India

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Authorship：Principal investigator

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Research scholar innovative project: A new generation nucleic acid storage medium based on hydrated ionic liquids

2014.10 - 2015.10

Centre for Industrial Consultancy and Sponsored Research, Indian Institute of Technology Madras, Chennai India

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Authorship：Coinvestigator(s)

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