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ADLab at Indian Association for the Cultivation of Science, Kolkata (IACS)

We are a theoretical and computational group interested in understanding structure and dynamics of complex systems using classical statistical mechanics and electronic structure methods. Our research program has an equal emphasis on development of new simulation methods and application of existing/new methods to important problems in chemistry, molecular biophysics, bioinorganic chemistry and soft matter systems.

Research

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Peptide self-assembly

Our study employs MD simulations to investigate how peptide sequences and external factors influence assembly, leading to diverse nanostructures.

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Hard particle self-assembly

Understanding the orientational behavior of particles in the self-assembled crystal of hard polyhedra and correlation of shape attributes with the thermodynamic phases.

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Bioinorganic Chemistry

Understanding molecular mechanism of biological copper trafficking. We study the copper ion transfer mechanism between a pair proteins and the role of protein motions on the preorganization of the reaction center as well as second sphere effect on the electronic rearrangement accompanying the chemical reaction.

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Rare event simulations

The primary objective is to venture new enhanced rare event sampling approaches to handle the complex hierarchical assembly to understand microscopic pictures and morphological arrangements of different interactions in the self-assembly process and endeavor the emergent phenomena from rare fluctuations.

Our team

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Dr. Avisek Das

Principal investigator

Assistant professor, IACS, INDIA

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Rumela Adhikary

Senior research fellow

Peptide self-assembly

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Sumitava Kundu

Senior research fellow

Hard particle self-assembly

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Soumak Ghosh

Senior research fellow

Mechanism of Copper Trafficking

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Sangeeta Das

Senior research fellow

Rare event simulations

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Sk Hasibo Hassan

Senior research fellow

Mechanism of Copper Trafficking

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Kaustav Chakraborty

Senior research fellow

Hard particle self-assembly

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Argha Chakraborty

Junior research fellow

Peptide self-assembly

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Snehamay Bagchi

Junior research fellow

Peptide self-assembly

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Abhiraj Upal

M.S. student, Physical Science

Mechanism of Copper Trafficking

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Publications


Correlated disorder in entropic crystals
Sumitava Kundu, Kaustav Chakraborty and Avisek Das*
(Submitted)
Arxiv


Atomistic Pictures of Self-Assembled Helical Peptide Nanofibers
Rumela Adhikary and Avisek Das Journal of Physical Chemistry B, 126, 46, 9476-9492 (2022)

Manuscripts under preparation


Phase behaviors of a family of hard sheared cubes
Kaustav Chakraborty, Sumitava Kundu and Avisek Das*


Crucial role of solvation in hierarchical mechanism of self-assembled helical peptide nanofiber formation
Rumela Adhikary, Argha Chakraborty†, Sangeeta Das† and Avisek Das*

Publications before joining IACS


Proton countertransport and coupled gating in the sarcoplasmic reticulum calcium pump.
Huan Rui†, Avisek Das†, Robert Nakamoto and Benoît Roux
Journal of Molecular Biology 430, 5050 (2018)


Conformational transitions and alternating-access mechanism in the sarcoplasmic reticulum calcium pump.
Avisek Das, Huan Rui, Robert Nakamoto and Benoît Roux
Journal of Molecular Biology 429, 647 (2017)


Mechanism of potassium ions uptake by the Na+/K+-ATPase.
Juan Pablo Castillo, Huan Rui, Daniel Basilio, Avisek Das, Benoît Roux, Ramon Latorre, Francisco Bezanilla and Miguel Holmgren
Nature Communications 6, 7622 (2015)


Exploring the conformational transitions of biomolecular systems using a simple two-state anisotropic network model.
Avisek Das, Mert Gur†, Mary Hongying Cheng†, Sunhwan Jo, Ivet Bahar and Benoît Roux
PLoS Computational Biology 10, e1003521 (2014)

News

Open positions

PhD positions

We are looking for PhD students with background in chemistry, physics, materials science and chemical engineering for our research projects in soft matter science. The work will involve understanding mechanisms of complex molecular and colloidal self-assemblies, phase transitions in colloidal systems and development of novel algorithms. Please send me an email with your CV research interests. Candidates must have their own fellowship through CSIR/UGC NET, DST-INSPIRE

Postdoctoral positions

If you are interested in a postdoctoral positions in our group please contact me directly. Candidates with backgrounds in theoretical/computational chemistry, condensed matter/statistical/computational physics are particularly encouraged to apply.