• Interaction strength of osmolytes with the anion of a salt-bridge determines its stability

    In order to understand the role of osmolytes in regulating physicochemical behavior of proteins, we investigated the influence of protein destabilizing (urea and guanidinium chloride) and stabilizing osmolytes.....(read more)

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  • Polyunsaturated Fatty Acid Modulates Membrane-Bound Monomeric Alpha-Synuclein by Modulating Membrane Microenvironment through Preferential Interactions

    There is ample evidence that both native functions and pathogenic aggregation of alpha-synuclein are intimately dependent on lipid interactions and fatty acid type; the regulatory mechanism however remains unclear.....(read more)

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  • Molecular Mechanism of Nuceotide-Dependent Allosteric Regulation in AMP-Activaited Protein Kinase

    The AMP-activated protein kinase (AMPK), a central enzyme in the regulation of energy homeostasis, is an important drug target for type 2 diabetes, obesity, and cancer. Binding of adenosine nucleotides to the regulatory-subunit tightly regulates the activity of this enzyme......(read more)

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  • Activation of Corticotropin-Releasing Factor 1 Receptor: Insights from Molecular Dynamics Simulations

    G-protein-coupled receptors (GPCRs) constitute the largest family of membrane-bound proteins involved in translation of extracellular signals into intracellular responses.....(read more)

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  • Structural Ensemble of CD4 Cytoplasmic Tail (402-419) Reveals a Nearly Flat Free-Energy Landscape with Local ?-Helical Order in Aqueous Solution

    The human cluster determinant 4 (CD4), expressed primarily on the surface of T helper cells, serves as a coreceptor in T-cell receptor recognition of MHC II antigen complexes...(read more)

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  • Conformational changes and allosteric communications in human serum albumin due to ligand binding

    It is well recognized that knowledge of structure alone is not sufficient to understand the fundamental mechanism of biomolecular recognition. Information of dynamics is necessary to describe motions involving.....(read more)

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  • Enzyme Catalysis by Small GTPases

    Small GTPases are a family of hydrolase enzymes that can bind and hydrolyze guanosine triphosphate (GTP). It regulates a wide variety of processes in the cell, including growth, cellular differentiation, cell movement and lipid vesicle transport

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  • Solvation of Biomolecules in Room Temperature Ionic Liquids.

    RTILs are (predominantly) organic ionic systems whose melting temperature is below room temperature. ver the last decade, room temperature ionic liquids (RTILs) have emerged as novel, environmentally friendly green solvents for a wide range of chemical and biotechnological processes.

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About Us

Our research program aims at understanding of the microscopic correlations between structure, conformational dynamics (operating at different length and time scales) and functions of biomolecules using a combination of state-of-the-art computer simulation methods based on principles of statistical mechanics and quantum chemistry, and machine learning techniques.

Recent News:

  • Ph.D. positions available.
  • Post-Doc positions available.
    Primary focus of Research in our group are:

    G-Protein Coupled Receptors


    Enzyme Catalysis Reactions


    Room Temperature Ionic Liquids

    ionic liquids

    Intrinsically Disordered Proteins