Search Results - "Mondal, Sayan"

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules by Roos, Katarina, Wu, Chuanjie, Damm, Wolfgang, Reboul, Mark, Stevenson, James M, Lu, Chao, Dahlgren, Markus K, Mondal, Sayan, Chen, Wei, Wang, Lingle, Abel, Robert, Friesner, Richard A, Harder, Edward D

“…Building upon the OPLS3 force field we report on an enhanced model, OPLS3e, that further extends its coverage of medicinally relevant chemical space by…”
Get full text

Evolution of the Berry phase and topological properties of a band deformed Chern insulator by Mondal, Sayan, Basu, Saurabh

“…Here we study the evolution of the Berry phase ( Φ B ) and the topological properties of a Chern insulator in the presence of a band deformation en route from…”
Get full text

Psychometric attributes of the Dimensional Yale-Brown Obsessive-Compulsive Scale adapted in Bengali: A validation study in the Bengali-speaking population by Kundu, Partha S, Halder, Arghya, Pal, Amit K, Ray, Sagarika, Mondal, Sayan

“…Obsessive-compulsive disorder (OCD) is characterized by underlying obsessions and yielding/nonyielding compulsions, which often leads to significant levels of…”
Get full text

In-silico Evaluation of Structurally Homologous Drosophila p53 with Human p53 to Identify Functional Differences for Future Therapeutic Research by Nutan Tudu, Sarkar, Aniket, Mondal, Sayan, Bandyopadhyay, Bidyut, Sundar Panja, Anindya

“…p53 is a transcription factor, which is encoded by the TP53 gene in human. p53 regulates the cell cycle and functions as a tumour suppressor, thus, involved in…”
Get full text

A negative correlation between human carotid atherosclerotic plaque progression and plaque wall stress: In vivo MRI-based 2D/3D FSI models by Tang, Dalin, Yang, Chun, Mondal, Sayan, Liu, Fei, Canton, Gador, Hatsukami, Thomas S, Yuan, Chun

“…Abstract It is well accepted that atherosclerosis initiation and progression correlate positively with low and oscillating flow wall shear stresses (FSS)…”
Get full text

Cholesterol Modulates the Membrane Effects and Spatial Organization of Membrane-Penetrating Ligands for G-Protein Coupled Receptors by Khelashvili, George, Mondal, Sayan, Andersen, Olaf S, Weinstein, Harel

“…The ligands of certain G-protein coupled receptors (GPCRs) are membrane soluble and reach their target from the lipid bilayer. Lipid composition and dynamics…”
Get full text

Channelrhodopsin-2 Function is Modulated by Residual Hydrophobic Mismatch with the Surrounding Lipid Environment by Richards, Ryan, Mondal, Sayan, Weinstein, Harel, Dempski, Robert E.

“…Channelrhodopsin-2 (ChR2) is a light-gated ion channel that conducts cations of multiple valencies down the electrochemical gradient. This light-gated property…”
Get full text

Ligand-dependent conformations and dynamics of the serotonin 5-HT(2A) receptor determine its activation and membrane-driven oligomerization properties by Shan, Jufang, Khelashvili, George, Mondal, Sayan, Mehler, Ernest L, Weinstein, Harel

“…From computational simulations of a serotonin 2A receptor (5-HT(2A)R) model complexed with pharmacologically and structurally diverse ligands we identify…”
Get full text

Evolution of the Berry phase and topological properties in models for merging Dirac cones by Mondal, Sayan, Basu, Saurabh

“…In this paper we study the evolution of the Berry phase (ΦB) for cases that exhibit merging of the Dirac cones in models of massless Dirac fermions. The Berry…”
Get full text

Role of Explicit Solvation in the Simulation of Resonance Raman Spectra within Short-Time Dynamics Approximation by Mondal, Sayan, Narayana, Chandrabhas

“…In short-time dynamics approximation, relative resonance Raman (RR) intensity of a vibrational mode primarily depends on the magnitude of square of the…”
Get full text

Ultrafast Nuclear Dynamics of Photoexcited Guanosine-5′-Monophosphate in Three Singlet States by Mondal, Sayan, Puranik, Mrinalini

“…We report measurement of resonance Raman (RR) spectra of guanosine-5′-monophosphate (GMP), a DNA nucleotide at excitation wavelengths throughout its ππ*…”
Get full text

Sub-50 fs excited state dynamics of 6-chloroguanine upon deep ultraviolet excitation by Mondal, Sayan, Puranik, Mrinalini

“…The photophysical properties of natural nucleobases and their respective nucleotides are ascribed to the sub-picosecond lifetime of their first singlet states…”
Get more information

Kinetics of Melanin Polymerization during Enzymatic and Nonenzymatic Oxidation by Mondal, Sayan, Thampi, Arya, Puranik, Mrinalini

“…Melanin is an abundant biopigment in the animal kingdom, but its structure remains poorly understood. This is a substantial impediment to understanding the…”
Get full text

Estimating phase transition of perturbed J1−J2 Heisenberg quantum chain in mixtures of ground and first excited states by Mondal, Sayan, Biswas, George, Ghoshal, Ahana, Biswas, Anindya, Sen, Ujjwal

“…Abstract We show that the nearest neighbour entanglement in a mixture of ground and first excited states—a subjacent state—of the J 1 − J 2 Heisenberg quantum…”
Get full text

Not Just an Oil Slick: How the Energetics of Protein-Membrane Interactions Impacts the Function and Organization of Transmembrane Proteins by Mondal, Sayan, Khelashvili, George, Weinstein, Harel

“…The membrane environment, its composition, dynamics, and remodeling, have been shown to participate in the function and organization of a wide variety of…”
Get full text

Reduced Cost of Care Associated with Switching Hypoallergenic Amino Acid-Based Formulas During 2022 US Nationwide Formula Shortage by Boccellla, Jami, Cekola, Pamela, Desai, Amarsinh, Klosterbuer, Abby, Kumar, Pradeep, Mondal, Sayan, Vijaykadam, Yashashree

Get full text

OMRNet: A lightweight deep learning model for optical mark recognition by Mondal, Sayan, De, Pratyay, Malakar, Samir, Sarkar, Ram

“…Existing Optical Mark Recognition (OMR) systems tend to be expensive and rigid in their operation, often resulting in erroneous evaluations due to strict…”
Get full text

Mo1934 GASTROINTESTINAL INTOLERANCE AND HEALTHCARE RESOURCE UTILIZATION IN CHILDREN WITH MOTILITY DISORDERS RECEIVING A WHEY PEPTIDE-BASED ENTERAL FORMULA IN POST-ACUTE CARE: A RETROSPECTIVE ANALYSIS by Lowen, Cynthia, Desai, Amarsinh, Cekola, Pamela, Kumar, Pradeep, Mondal, Sayan, Kadam, Yashashree Vijay, Samal, Chidananda, Klosterbuer, Abby

Get full text

Membrane Driven Spatial Organization of GPCRs by Mondal, Sayan, Johnston, Jennifer M., Wang, Hao, Khelashvili, George, Filizola, Marta, Weinstein, Harel

“…Spatial organization of G-protein coupled receptors (GPCRs) into dimers and higher order oligomers has been demonstrated in vitro and in vivo . The…”
Get full text

Divalent Ion-Induced Switch in DNA Cleavage of KpnI Endonuclease Probed through Surface-Enhanced Raman Spectroscopy by Aggarwal, Shantanu, Mondal, Sayan, Siddhanta, Soumik, Bharat, Engleng, Nagamalleswari, Easa, Nagaraja, Valakunja, Narayana, Chandrabhas

“…We demonstrate the remarkable ability of surface-enhanced Raman spectroscopy (SERS) to track the allosteric changes in restriction endonuclease KpnI (R.KpnI)…”
Get full text