Search Results - "Kharche, Shalmali"

Dynamic protein interfaces and conformational landscapes of membrane protein complexes by Kharche, Shalmali A, Sengupta, Durba

“…•Dynamic membrane protein interfaces, in particular in GPCRs suggest novel regulatory and organizational paradigms.•Long timescale atomistic simulations give a…”
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Conformational plasticity and dynamic interactions of the N-terminal domain of the chemokine receptor CXCR1 by Kharche, Shalmali, Joshi, Manali, Chattopadhyay, Amitabha, Sengupta, Durba

“…The dynamic interactions between G protein-coupled receptors (GPCRs) and their cognate protein partners are central to several cell signaling pathways. For…”
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Improved Protein Dynamics and Hydration in the Martini3 Coarse-Grain Model by Kharche, Shalmali, Yadav, Manjul, Hande, Vrushali, Prakash, Shikha, Sengupta, Durba

“…The Martini coarse-grain force-field has emerged as an important framework to probe cellular processes at experimentally relevant time- and length-scales…”
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Insights into the dynamic interactions at chemokine-receptor interfaces and mechanistic models of chemokine binding by Sonawani, Archana, Kharche, Shalmali, Dasgupta, Debjani, Sengupta, Durba

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Allosteric modulation of the chemokine receptor-chemokine CXCR4-CXCL12 complex by tyrosine sulfation by Sonawani, Archana, Kharche, Shalmali, Dasgupta, Debjani, Sengupta, Durba

“…The chemokine receptor CXCR4 and its cognate ligand CXCL12 mediate pathways that lead to cell migration and chemotaxis. Although the structural details of…”
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Assessing Protein-Protein Docking Protocols: Case Studies of G-Protein-Coupled Receptor Interactions by Sonawani, Archana, Naglekar, Amit, Kharche, Shalmali, Sengupta, Durba

“…The interactions of G-protein-coupled receptors (GPCRs) with other proteins are critical in several cellular processes but resolving their structural dynamics…”
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Membrane-induced organization and dynamics of the N-terminal domain of chemokine receptor CXCR1: insights from atomistic simulations by Kharche, Shalmali, Joshi, Manali, Sengupta, Durba, Chattopadhyay, Amitabha

“…[Display omitted] •Membrane-induced organization and dynamics of CXCR1 N-terminal domain.•CXCR1 N-terminal peptide adopts β-sheet conformation in presence of…”
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Superior HIV‐1 TAR Binders with Conformationally Constrained R52 Arginine Mimics in the Tat(48–57) Peptide by Bhosle, Govind S., Kharche, Shalmali, Kumar, Santosh, Sengupta, Durba, Maiti, Souvik, Fernandes, Moneesha

“…We report a 100‐fold increase in binding affinity of the Tat(48–57) peptide to HIV‐1 transcriptional activator‐responsive element (TAR) RNA by replacing Arg52,…”
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