Neurocare-eLAB
Indraprastha Institute of Information Technology Delhi (IIIT-Delhi)
Indraprastha Institute of Information Technology Delhi (IIIT-Delhi)
| Title / Authors / Journal | Year |
|---|---|
| Inhibition of Phytophthora infestans chitin synthase via cyclic peptide targeting for sustainable disease control International Journal of Biological Macromolecules, 343(2), 150339(2026) | 2026 |
| Consensus scoring-guided virtual screening identifies potent anti-saprolegniasis compounds targeting a P450 fusion protein Front. Microbiol., 16, 1723326 (2026). (doi: 10.3389/fmicb.2025.1723326) | 2026 |
| M.A. Aziz In silico screening of potential UM-C162 and UM-4E against Staphylococcus aureus virulence factors JBSD, xx(2026) | 2026 |
| N. Arul Murugan* Assessing the accuracy of binding pose prediction for kinase proteins and 7-azaindole inhibitors: a study with AutoDock4 Vina, DOCK 6, and GNINA 1.0, RSC Advances, 00, 00(2025) | 2025 |
| S. K. Maurya Unveiling the role of phytochemicals in Autism Spectrum Disorder by employing network pharmacology and molecular dynamics simulation Metabolic Brain Disease, 40(1), 1-22(2025) | 2025 |
| Synergistic Mn-Cr Co-doping in Na3V2(PO4)2O2F Promising Cathode: Unlocking Superior Performance for Next-Generation Sodium-Ion Batteries Small, 00, 00(2025) (DOI: 10.1002/smll.202504006) | 2025 |
| dynamical and hydration pattern changes of glucose mediated glycated HSA: a molecular dynamics approach J. Biomol. Struct. Dyn.. 43(8), 4125(2025). | 2025 |
| Role of Amyloidogenic and Non-Amyloidogenic Protein Spaces in Neurodegenerative Diseases and Their Mitigation Using Theranostic Agents ChemBioChem. 25(13), e202400224(2024). | 2024 |
| 2-Methoxy-4-formylphenol suppresses methylglyoxal glycation mediated structural alterations and esterase activity of hemoglobin – A multi spectroscopic biophysical and in-silico study, International Journal of Biological Macromolecules, 284, 137128(2024) | 2024 |
| Co-localization and co-expression of Olfml3 with Iba1 in brain of mice Journal of Neuroimmunology, 394, 578411(2024). | 2024 |
| Molecular Insights from Spectral and Computational Studies on Crystalline and Amorphous Telmisartan Crystal Growth & Design, 24, 6354(2024). | 2024 |
| Subrata Ghosh NIR-I emissive cyanine derived molecular probe for selective monitoring of hepatic albumin levels during hyperglycemia J. Mater. Chem. B. 18(12), 4441-4450(2024). | 2024 |
| Unlocking The Mysteries of DNA Adducts with Artificial Intelligence ChemBioChem. 25(1), e202300577(2024). | 2024 |
| G Narahari Sastry Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an opensource disease-specific drug discovery portal GigaByte xx, (2024). (DOI : 10.46471/gigabyte.114) | 2024 |
| Computational Investigations into Two-Photon Fibril Imaging Using DANIR-2c Probe J. Phys. Chem. B. 127(14), 3119–3125(2023). (DOI : 10.1021/acs.jpcb.2c07783) | 2023 |
| Mondal Amelioration of amyloid-beta induced Alzheimer’s disease by Bacopa monnieri through modulation of mitochondrial dysfunction and GSK3beta/Wnt/ beta-catenin signaling Molecular Nutrition and Food Research, 68(13), e2300245(2023). | 2023 |
| Computer-Aided vaccine design for selected positive-sense single stranded RNA viruses Indian Journal of Biochemistry & Biophysics, 60(2023). (10.56042/ijbb.v60i4.68236) | 2023 |
| Multi-level scoring approach to discover multi-targeting potency of medicinal plant phytochemicals against protein targets in SARS-CoV-2 and human ACE-2 receptor Indian Journal of Biochemistry & Biophysics, 59(2023). (10.56042/ijbb.v60i4.68236) | 2023 |
| Computational investigation of the increased virulence and pathogenesis of SARS-CoV-2 lineage B.1.1.7 Phys. Chem. Chem. Phys., 24, 20371-20380(2022). | 2022 |
| deepGraphh: AI-driven web service for graph-based quantitative structure-activity relationship analysis Briefings in Bioinformatics, 23, bbac288(2022). | 2022 |
| Artificial Intelligence in Virtual Screening: Models Versus Experiments Drug Discovery Today, 27, 1913-1923(2022). | 2022 |
| Applying polypharmacology approach for drug repurposing for SARS-CoV2 Journal of Chemical Sciences, 134(2), 1(2022) | 2022 |
| Near-infrared emissive cyanine probes for selective visualization of the physiological and pathophysiological modulation of albumin levels. Journal of Materials chemistry. B, 10(9), 3657(2022). | 2022 |
| Recent trends in the computational tools and data-driven modeling for advanced materials Mater. Adv., 3, 4069-4087(2022). | 2022 |
| Improved Binding Affinity of Omicron’s Spike Protein for the Human Angiotensin-Converting Enzyme 2 Receptor Is the Key behind Its Increased Virulence Int. J. Mol. Sci., 23, 3409(2022) | 2022 |
| Structure-based drug repurposing: traditional and advanced AI/ML-aided methods Drug Discovery Today, 27, 18471861(2022). | 2022 |
| Organosulfur/selenium-based Highly Fluorogenic Molecular Probes for Live-Cell Nucleolus Imaging Chemistry- An Asian Journal, 17(7), e202101281(2022) | 2022 |
| Datadriven Approach Towards Identifying Dye-Sensitizer Molecules for Higher Power Conversion Efficiency in Solar Cells New. J. Chem., 46, 4395-4405(2022). | 2022 |
| A Review on Parallel Virtual Screening Softwares for High-Performance Computers Pharmaceuticals, 15(1), 63(2022). | 2022 |
| Molecular basis for stereoselective transport of fenoterol by the organic cation transporters 1 and 2 Biochemical Pharmacology, 197, 114871 (2022) | 2022 |
| Exhibiting environment sensitive optical properties through multiscale modelling: A study of photoactivatable probes Journal of Photochemistry and Photobiology A: Chemistry, 425, 113672 (2022) | 2022 |
| Multi-level scoring approach to discover multi-targeting potency of medicinal plant phytochemicals against protein targets in SARS-CoV-2 and human ACE-2 receptor Indian Journal of Biochemistry & Biophysics, 59, 1088-1105(2022). | 2022 |
| Identification of C5NH2 Modified Oseltamivir Derivatives as Novel Influenza Neuraminidase Inhibitors with Highly Improved Antiviral Activities and Favorable Druggability J. Med. Chem. 64(24), 17992–18009(2021) | 2021 |
| Sustainable chemical preventive models in COVID-19: Understanding innovation, adaptations, and impact, Journal of the Indian Chemical Society, 98, (10), 100164 (2021). | 2021 |
| Thiophene-Based Dual Modulators of Aβ and Tau Aggregation. Chembiochem : a European Journal of Chemical Biology 22(23), 3348-3357(2021). | 2021 |
| Cryptic Sites in Tau Fibrils Explain the Preferential Binding of the AV-1451 PET Tracer toward Alzheimer’s Tauopathy ACS Chem. Neurosci., 12, 2437–2447(2021). | 2021 |
| DNA Minor Groove-Induced cis–trans Isomerization of a Near-Infrared Fluorescent Probe Biochem., 60, 2084–2097(2021). | 2021 |
| An unexpected role of an extra phenolic hydroxyl on the chemical reactivity and bioactivity of catechol or gallol modified hyaluronic acid hydrogels Polymer Chemistry, 12, 29872991(2021) | 2021 |
| Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid beta and Tau proteins using Force-field Semi-empirical and Density Functional Theory Calculations, Int. J. Mol. Sci., 22(6), 3244(2021) | 2021 |
| Naphthalene monoimide derivative ameliorates amyloid burden and cognitive decline in a transgenic mouse model of Alzheimer’s disease Advanced Therapeutics, 4(4), 2000225(2021) | 2021 |
| Computational investigation on Andrographis paniculata phytochemicals to evaluate their potency against SARS-CoV-2 in comparison to known antiviral compounds in drug trials J. Biomol. Struc. Dyn., 39 (12), 4415(2021). | 2021 |
| Searching for targetspecific and multi-targeting organics for Covid-19 in the Drugbank database with a double scoring approach Sci. Rep., 10, 19125(2020) (Highlighted in KTH News and in 20 different news channels worldwide) | 2020 |
| Structure-based drug designing and immunoinformatics approach for SARS-CoV-2 Science Advances, 6(28), eabb8097(2020) (Highlighted in Nature India on 28th June, 2020). | 2020 |
| Performance of Force-field and Machine Learning Based Scoring Functions in Ranking MAOB Protein-inhibitor Complexes in Relevance to Developing Parkinson’s Therapeutics Int. J. Mol. Sci., 21(20), 7648(2020) | 2020 |
| Multiscale Modeling of Two-Photon Probes for Parkinson’s Diagnostics Based on Monoamine Oxidase B Biomarker J. Chem. Inf. Model., 60(8), 3854(2020) | 2020 |
| Recognition of G-quadruplex topology through hybrid binding with implications in cancer theranostics Theranostics, 10(26), 10394(2020). | 2020 |
| Structure–Activity Relationship Exploration of NNIBP Tolerant Region I Leads to Potent HIV-1 NNRTIs ACS Infect. Dis, 6(8), 2225(2020). | 2020 |
| Discovery of biphenyl pyrazole scaffold for neurodegenerative diseases: A novel class of acetylcholinesterase-centered multitargeted ligands Bioorg. Med. Chem. Lett., 30(17), 127370(2020) | 2020 |
| Computational Insight into the Binding Profile of the Second-Generation PET Tracer PI2620 with Tau Fibrils ACS. Chem. Neurosci., 11(6), 900–908(2020). | 2020 |
| Antioxidant berberine-derivative inhibits multifaceted amyloid toxicity iScience, 23(4), 101005(2020) | 2020 |
| Molecular Architectonics of Cyclic Dipeptide Amphiphiles and Their Application in Drug Delivery ACS Appl. Bio Mater., 3(5), 3413–3422(2020). | 2020 |
| Crossinteraction of tau PET tracers with monoamine oxidase B: evidence from in silico modelling and in vivo imaging Eur. J. Nucl. Med. Mol. Imaging, 46, 1369(2019). | 2019 |
| Unraveling the Unbinding Pathways of Products Formed in Catalytic Reactions Involved in SIRT1-3: A Random Acceleration Molecular Dynamics Simulations Study J. Chem. Inf. Model., 59 (10), 4100-4115(2019). | 2019 |
| Effect of Familial Mutations on the Interconversion of Alpha Helix to Beta Sheet Structures in Amyloid Forming Peptide : Insights from Umbrella Sampling Simulations ACS. Chem. Neurosci., 10(3), 13471354(2019). | 2019 |
| Mechanistic insight into the binding profile of DCVJ and α-synuclein fibril revealed by multi-scale simulations ACS. Chem. Neurosci., 10(1), 610-617(2019). | 2019 |
| 4-d]pyrimidine Derivatives as Novel HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors with Promising Antiviral Activities and Desirable Physicochemical Properties J. Med. Chem., 62(3), 1484(2019). | 2019 |
| The Impact of the Heteroatom in a Five-Membered Ring on the Photophysical Properties of Difluoroborates Dyes and Pigments, 170, 107481(2019). | 2019 |
| Free Energy Landscape for AlphaHelix to Beta-Sheet Interconversion in Small Amyloid Forming Peptide under Nanoconfinement J. Phys. Chem. B, 122, 9654(2018). | 2018 |
| Unusual Binding-Site-Specific Photophysical Properties of the Benzothiazole-Based Optical Probe in Amyloid Beta Fibrils Phys. Chem. Chem. Phys. (Communications), 20, 20334 (2018). | 2018 |
| Different Positron Emission Tomography Tau Tracers Bind to Multiple Binding Sites on the Tau Fibril: Insight from Computational Modeling ACS Chem. Neurosci., 9, 1757 (2018) (An ACS Editors’ Choice article). | 2018 |
| Combining (Non)linear Optical and Fluorescence Analysis of DiD To Enhance Lipid Phase Recognition J. Chem Theory Comput., 14, 5350 (2018) | 2018 |
| Structure-Based Optimization of N-Substituted Oseltamivir Derivatives as Potent Anti-Influenza A Virus Agents with Significantly Improved Potency against Oseltamivir-Resistant N1-H274Y Variant J. Med. Chem., 61, 9976(2018). | 2018 |
| Optimization of N-Substituted Oseltamivir Derivatives as Potent Inhibitors of Group-1 and -2 Influenza A Neuraminidases Including a Drug-Resistant Variant, J. Med. Chem., 61, 6379(2018) | 2018 |
| Integrative Approaches in HIV-1 Non-nucleoside Reverse Transcriptase Inhibitors Design WIREs Computational Molecular Science, 8(1), 126(2018) | 2018 |
| Progress in Electronics and Photonics with Nanomaterials Vacuum: E-MRS Fall 2016 special issue, 146, 304- 307(2017). | 2017 |
| Nonempirical Simulations of Inhomogeneous Broadening of Electronic Transitions in Solution: Predicting Band Shapes in One- and Two-Photon Absorption Spectra of Chalcones Molecules, 22(10), 1643(2017). | 2017 |
| Effect of Alzheimer Familial Chromosomal Mutations on the Amyloid Fibril Interaction with Different PET Tracers- Insight from Molecular Modeling Studies ACS Chem. Neurosci., 8(12), 2655(2017). | 2017 |
| Cyclic Dipeptide-based Ambidextrous Supergelators: Minimalistic Rational Design Structure-Gelation Studies and In Situ Hydrogelation, Biomacromolecules, 18(11), 3581(2017). | 2017 |
| Aβ plaque-selective NIR fluorescence probe to differentiate Alzheimer’s disease from tauopathies Biosensors and Bioelectronics, 98, 54-61(2017). | 2017 |
| On/off-switchable LSPR nano-immunoassay for troponin-T Scientific Reports, 7, 44027(2017). | 2017 |
| Development of an efficient G-quadruplex stabilized thrombin binding aptamer containing 3-carbon space ChemBioChem, 18, 755-763(2017) | 2017 |
| Acetylene-sourced CVD-synthesised catalytically active graphene for electrochemical biosensing Biosensors and Bioelectronics, 89(1), 496-504(2017). | 2017 |
| Atomic level simulations of the interaction of asphaltene with quartz surfaces: Role of chemical modifications and aqueous environment Materials and Structures, 50(1), 2017. | N/A |
| An Investigation into Biological Environments through (Non)Linear Optics: a Multiscale Study of Laurdan Derivatives J. Chem. Theory Comput., 12, 6169-6181(2016). | 2016 |
| The culprit is in the cave: The core sites explain the binding profiles of amyloid specific tracers J. Phys. Chem. Letters, 7(17), 3313-3321(2016). | 2016 |
| A Multistep Modeling Strategy to Improve the Binding Affinity Prediction of PET Tracers to Amyloid Aβ42: A Case Study with Styrylbenzoxazole Derivatives ACS Chem. Neurosci., 7(12), 1698-1705(2016). | 2016 |
| The Origin of the Absorption Band of Bromophenol blue in Acidic and Basic pH: Insight from a Combined Molecular Dynamics and TD-DFT/MM Study J. Phys. Chem. A, 120(36), 7175-7182(2016). | 2016 |
| Inflammation-sensitive in situ smart scaffolding for regenerative medicine Nanoscale, 8, 17213-17222(2016). | 2016 |
| Elucidating the mechanism of Zn2+ sensing by bipyridine probe based on two-photon absorption J. Phys. Chem. B, 120(34), 9067-9075(2016). | 2016 |
| A High Affinity Red Fluorescent and Colorimetric Probe for Amyloid Aggregation Scientific Reports, 6, 23668(2016). | 2016 |
| First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex J. Phys. Chem. B, 120(9), 2323-2332(2016). | 2016 |
| Advanced Glycation End Products Modulate Structure and Drug Binding Properties of Albumin Mol. Pharmaceutics, 12 (9), 3312-3322(2015). | 2015 |
| Investigation of the Binding Profiles of AZD2184 and Thioflavin T with Amyloid-β(1-42) Fibril by Molecular Docking and Molecular Dynamics Methods J. Phys. Chem. B, 119(35), 11560-11567 (2015). | 2015 |
| On the Relation Between Nonlinear Optical Properties of Push-Pull Molecules and the Metric of Charge Transfer Excitations J. Chem. Theory Comput., 11 (9), 4182-4188(2015). | 2015 |
| Studies on an on/off-switchable immunosensor for troponin T Biosensors and Bioelectronics., 73, 100-107(2015). | 2015 |
| spectral characterization and DFT analysis for the validation of 2 6 diaryl -piperidin-4-ones as potential sunscreens and UV filters, J. Molec. Struc., 1099 560-566(2015) | 2015 |
| One- and Two-Photon Absorption of a Spiropyran/Merocyanine System: Experimental and Theoretical Studies J. Phy. Chem. B, 119, 1515-1522(2015). | 2015 |
| Towards Fully Nonempirical Simulations of Optical Band Shapes Of Molecules in Solution: A Case Study of Heterocyclic Ketoimine Difluoroborates J. Phy. Chem. A, 119, 5145-5152(2015). | 2015 |
| Enhancement of Internal Motions of Lysozyme by the Interaction of Gold Nano Cluster and Its Optical Imaging J. Phy. Chem. C, 119, 653(2015). | 2015 |
| characterization of (3E)-1-(6-chloro-2-methyl-4-phenyl quinolin-3-yl)-3-aryl prop-2-en-1-ones through IR NMR, single crystal X-RAY diffraction and insights into their electronic structure using DFT calculations, Spectrochimica Acta, 136, 1010(2015). | 2015 |
| Promising twophoton probes for in-vivo detection of β amyloid deposits. Chem. Commun. 50, 11694(2014). | 2014 |
| Role of Protonation State and Solvation on the pH Dependent Optical Properties of Bromocresol Green J. Chem. Theory Comput., 10 (9), 3958(2014). | 2014 |
| Studies of pH-sensitive optical properties of the deGFP1 green fluorescent protein using a unique polarizable force field. J. Chem. Theory Comput. 10 (8), 3492(2014). | 2014 |
| Solvatochromism in a Pyridinium Cyclopentadienylide Studied Using a Sequential Car-Parrinello QM/MM and TD-DFT/semicontinuum approach. J. Phy. Chem. B 118 (26), 7358(2014). | 2014 |
| Simulations of light absorption of carbon particles in nanoaerosol clusters. J. Phy. Chem. A 118, 1879(2014). | 2014 |
| Self-aggregation and optical behavior of stilbazolium merocyanine in chloroform. J. Phy. Chem. B 118, 1715(2014). | 2014 |
| Chelation-induced quenching of two-photon absorption properties of azacrown ether substituted distyryl benzene for metal ion sensing J. Chem. Theory Comput., 10(2), 778(2014). | 2014 |
| Experimental evidence for dimerization of flocculent protein from Moringa Oleifera seed and its in-silico interpretation. J. Biomol. Struct. Dyn. 32 (3), 406(2014). | 2014 |
| Solvent Dependent Shuttle Dynamics of a [2]Rotaxane Molecule: A Molecular Dynamics Perspective J. Phy. Chem. C, 117(47), 25059(2013). | 2013 |
| Revealing Spectral Features in the Two-Photon Absorption Spectrum of the Hoechst 33342 dye: A Combined Experimental and Quantum-Chemical Study. J. Phy. Chem. B 117(40), 12013(2013). | 2013 |
| linear and non-linear optical properties of an N-acetylaladanamide probe in a POPC membrane. J. Am. Chem. Soc. 135 (36), 13590(2013). | 2013 |
| Two-photon solvatochromism. II. Experimental and theoretical study of solvent effects on the two-photon absorption spectrum of Reichardt’s dye. Chem. Phys. Chem. 14, 3731(2013). | 2013 |
| Insilico modeling and experimental evidences of coagulant protein interaction with precursors for nanoparticle functionalization. J. Biomol. Struct. Dyn. 31(10), 1182(2013). | 2013 |
| pH induced modulation in one and two photon absorption properties of a napthalene based probe. J. Chem. Theory Comput. 9(8), 3660(2013). | 2013 |
| Dioxygen Spectra and Bioactivation. Int. J. Quant. Chem. 113(14), 1847(2013). | 2013 |
| EPR spin Hamiltonian parameters of encapsulated spin-labels: Impact of the hydrogen bonding topology. Phys. Chem. Chem. Phys. 15, 2427(2013). | 2013 |
| Amyloid fibril induced structural and spectral modifications in Thioflavin-T optical probe. J. Phys. Chem. Lett. 4, 70(2013). | 2013 |
| Spatial spincharge separation in neutral endohedral metallofullerene: A combined restricted open-shell MP2 and Car-Parrinello molecular dynamics study. Chem. Phys. Lett. 557, 71(2013). | 2013 |
| Hybrid density functional – molecular mechanics calculations for core-electron binding energies of glycine in water solution. Phys. Chem. Chem. Phys. 15, 244(2013). 40. N. Arul Murugan*, I. Dasgupta, A. Chakraborthy, N. Ganguly, J. Kongsted, and H. ˚Agren, How crucial are the finite-temperature and solvent effects on structure and absorption spectra of Si10 cluster. J. Phys. Chem. C, 116, 26618(2012). | 2012 |
| Solvent Polarity Induced Conformational Unlocking of Asparagine. J. Phys. Chem. A 116, 11702(2012). | 2012 |
| Binding Mechanism and Magnetic Properties of Spin Labels for Targeted EPR Imaging of Amyloid Proteins: Insight from Atomistic First-Principles Calculations. J. Chem. Theory Comput. 8, 4766(2012). | 2012 |
| The role of molecular conformation and polarizable embedding for one- and two-photon absorption of disperse orange 3 in solution. J. Phys. Chem. B 116(28), 8169(2012). | 2012 |
| NMR spinspin coupling constants in a polymethine dye as polarity indicators. Chem. Eur. J. 18, 11677(2012). | 2012 |
| conformational arrest and metallochromic shift in a pyrimidine dione dye: Insight from integrated quantumclassical simulations. Phys. Chem. Chem. Phys. 14, 2339(2012). | 2012 |
| 6-tetramethyl-4-methoxypiperidine1-oxyl in cucurbit[8]uril. J. Chem. Theory Comput. 8, 257(2012). | 2012 |
| Color modeling of protein optical probes. Phys. Chem. Chem. Phys. (Communication) 14, 1107(2012). | 2012 |
| Density functional restricted-unrestricted/molecular mechanics theory for hyperfine coupling constants of molecules in solution. J. Chem. Theory Comput. 7, 3261(2011). | 2011 |
| Interplay of intramolecular and intermolecular structure of 1 1, 2, 2tetrachloro-1, 2-difluoroethane. Phys. Rev. B, 84, 064202(2011). | 2011 |
| Hybrid density functional - molecular mechanics calculations of two-photon absorption of dimethylamino nitro stilbene in solution. Phys. Chem. Chem. Phys. 13, 12506(2011). | 2011 |
| A density functional theory/molecular mechanics approach for electronic g-tensors of solvated molecules. J. Phys. Chem. B 115, 4350(2011). | 2011 |
| Charge Distribution and Absorption Spectrum in the Photochromic Merocyanine-Spiropyran Pair. J. Phys. Chem. B 115, 4925(2011). | 2011 |
| Modeling solvatochromism of a quinolinium betaine dye in water solvent using sequential hybrid QM/MM and semicontinuum approach. J. Phys. Chem. B 115, 1056(2011). | 2011 |
| Demystifying the solvatochromic reversal in Brooker’s merocyanine dye. Phys. Chem. Chem. Phys (Communications) 13, 1290(2011). (Selected for ”Editor’s Choice: Theoretical and Computational Chemistry”) | 2011 |
| Modeling of solvatochromism of Nile red in water. Int. J. Quant. Chem 111, 1521(2011). | 2011 |
| Modeling the structure and absorption spectra of stilbazolium merocyanine in polar and nonpolar solvents using hybrid QM/MM techniques. J. Phys. Chem. B 114(32), 13349(2010). | 2010 |
| Break-down of the ”first hyperpolarizability/ bond-length alternation parameter” relationship. Proc. Natl. Acad. Sci. USA 107 (38) 16453(2010). | 2010 |
| Modeling of solvatochromism of phenol blue in water using hybrid-QM/MM and Zindo calculation. J. Chem. Phys. 132, 234508(2010). (This article has been selected for Virtual Journal of Biological Physics Research, Volume 20, Issue 1, July 1, 2010) | 2010 |
| Microscopic structures and dynamics of high- and low-density liquid trans-1 2dichloroethylene. Phys. Rev. B. (Brief reports), 81, 092202(2010). | 2010 |
| Thermal behavior of disordered phase of caffeine molecular crystal: A variable shape Monte Carlo simulation study. J. Chem. Phys. 130, 204514(2009). | 2009 |
| 508(2009). (This article has been selected for Highlights in Chemical Biology: Research Articles issue 9, 2009) | 2009 |
| Pressure dependence of crystal structure and molecular packing in anthracene. Molecular Physics 107, 1689(2009). | 2009 |
| Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car-Parrinello Molecular Dynamics Investigation. J. Phys. Chem. A. (Letter) 113, 4833(2009). | 2009 |
| 2-Dichloroethane in Haloalkane Dehalogenase Protein and in Water Solvent: A Case Study of the Confinement Effect on Structural and Dynamical Properties. J. Phys. Chem. B. (Letter) 113, 3257(2009). | 2009 |
| Role of Dynamic Flexibility in Computing Solvatochromic Properties of Dye-Solvent Systems: o-Betaine in Water. J. Phys. Chem. A. 113, 2572(2009). | 2009 |
| and Electronic Structure in Adenosine. J. Phys. Chem. B. 113, 1012(2009). | 2009 |
| structural transitions and visible near-infrared absorption spectra of four- five- and six-coordinated Cu(II) aqua complexes. Phys. Chem. Chem. Phys., 3, 508(2009). | 2009 |
| 2-Dichloroethane: Insight from Car-Parrinello Molecular Dynamics Calculations. J. Phys. Chem. B. (Letter) 112, 14673(2008). | 2008 |
| Investigations into conformational transitions and solvation structure of a 7-piperidino-5 9-methanobenzo[8] annulene in water. Phys. Chem. Chem. Phys., 40, 6135(2008). | 2008 |
| What does pressure decide to cook with orientationally disordered plastic phase of cubane molecular crystal: an orientational glass or crystal? J. Chem. Phys. 123, 244514(2005). | 2005 |
| Temperature induced dynamical conformational disorder in 4-vinyl benzoic acid molecular crystals: A Monte Carlo simulation study. J. Chem. Phys. 123, 094508(2005). | 2005 |
| Orientational melting and reorientational motion in cubane molecular crystal: a molecular simulation study. J. Phys. Chem. B. 109, 23955(2005). | 2005 |
| High pressure study of adamantane: variable shape simulations up to 26 GPa. J. Phys. Chem. B. 109, 17296(2005). | 2005 |
| Effect of pressure on pedal motion in stilbene molecular crystals and its dependence on crystallographic site. J. Phys. Chem. B. 109, 12107(2005). | 2005 |
| Pressure induced orientational ordering in pterphenyl. J. Phys. Chem. B. 109, 1433(2005). | 2005 |
| Pressure Induced Ordering Transition in Adamantane : A Monte Carlo Simulation Study. J. Phys. Chem. B. 109, 2014(2005). | 2005 |
| energetics and dynamics of pedal-like motion in stilbene from molecular simulation and ab initio calculations. J. Phys. Chem. B. 108, 17403(2004). | 2004 |