Works by Nair, Nisanth N.

Results: 28

Exploring high‐dimensional free energy landscapes of chemical reactions.

Published in:

WIREs: Computational Molecular Science, 2019, v. 9, n. 3, p. N.PAG, doi. 10.1002/wcms.1398

By:

Awasthi, Shalini;
Nair, Nisanth N.

Publication type:

Article

Enhancing the Reaction Rates of Morita-Baylis-Hillman Reaction in Heterocyclic Aldehydes by Substitutions.

Published in:

ChemPhysChem, 2012, v. 13, n. 16, p. 3723, doi. 10.1002/cphc.201200372

By:

Kunnikuruvan, Sooraj;
Batra, Sanjay;
Nair, Nisanth N.

Publication type:

Article

Mercuric Ion Sensing by an Overlapping β‐turn Containing Peptide.

Published in:

ChemistrySelect, 2017, v. 2, n. 26, p. 8072, doi. 10.1002/slct.201701058

By:

Tomar, Kalpana;
Soni, Satyendra;
Bhadauriya, Pratibha;
Parihar, Rashmi;
Ganesh, Subramaniam;
Nair, Nisanth N.;
Ramanathan, Gurunath

Publication type:

Article

Phase space and collective variable based simulation methods for studies of rare events.

Published in:

Molecular Simulation, 2019, v. 45, n. 14/15, p. 1273, doi. 10.1080/08927022.2019.1634268

By:

Paul, Sanjib;
Nair, Nisanth N.;
Vashisth, Harish

Publication type:

Article

A database-based approach for predicting coupled cascade reaction kinetics in polymers: application to oxidative degradation kinetics of high-performance polymers.

Published in:

Molecular Simulation, 2018, v. 44, n. 7, p. 582, doi. 10.1080/08927022.2017.1413712

By:

Debnath, Jayashrita;
Kunnikuruvan, Sooraj;
Sinha, Nishant;
Parandekar, Priya V.;
Prakash, Om;
Tsotsis, Thomas K.;
Nair, Nisanth N.

Publication type:

Article

Methanol synthesis on ZnO from molecular dynamics.

Published in:

Physica Status Solidi (B), 2013, v. 250, n. 6, p. 1174, doi. 10.1002/pssb.201248446

By:

Frenzel, Johannes;
Kiss, Janos;
Nair, Nisanth N.;
Meyer, Bernd;
Marx, Dominik

Publication type:

Article

Computational study of pKa shift of aspartate residue in thioredoxin: role of conformational sampling.

Published in:

Journal of Chemical Sciences, 2023, v. 135, n. 3, p. 1, doi. 10.1007/s12039-023-02187-w

By:

VERMA, SHIVANI;
NAIR, NISANTH N

Publication type:

Article

Quantum Mechanical Computations and Microkinetic Modeling to Obtain Mechanism and Kinetics of Oxidative Degradation of a Polyimide.

Published in:

Macromolecular Theory & Simulations, 2015, v. 24, n. 4, p. 344, doi. 10.1002/mats.201500019

By:

Kunnikuruvan, Sooraj;
Parandekar, Priya V.;
Prakash, Om;
Tsotsis, Thomas K.;
Basu, Sumit;
Nair, Nisanth N.

Publication type:

Article

Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe2+/Fe3+ Redox Reaction**.

Published in:

ChemPhysChem, 2023, v. 24, n. 3, p. 1, doi. 10.1002/cphc.202200617

By:

Mandal, Sagarmoy;
Kar, Ritama;
Meyer, Bernd;
Nair, Nisanth N.

Publication type:

Article

Molecular dynamics implementation in MSINDO: Study of silicon clusters.

Published in:

Journal of Computational Chemistry, 2004, v. 25, n. 10, p. 1255, doi. 10.1002/jcc.20005

By:

Nair, Nisanth N.;
Bredow, Thomas;
Jug, Karl

Publication type:

Article

Elucidating the Molecular Basis of Avibactam‐Mediated Inhibition of Class A β‐Lactamases.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 43, p. 9639, doi. 10.1002/chem.202001261

By:

Das, Chandan Kumar;
Nair, Nisanth N.

Publication type:

Article

Unearthing the Mechanism of Prebiotic Nitrile Bond Reduction in Hydrogen Cyanide through a Curious Association of Two Molecular Radical Anions.

Published in:

Chemistry - A European Journal, 2014, v. 20, n. 21, p. 6348, doi. 10.1002/chem.201304627

By:

Banerjee, Ambar;
Ganguly, Gaurab;
Tripathi, Ravi;
Nair, Nisanth N.;
Paul, Ankan

Publication type:

Article

Ammonia-Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies.

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 52, p. 17673, doi. 10.1002/chem.201303263

By:

Bhunya, Sourav;
Banerjee, Ambar;
Tripathi, Ravi;
Nair, Nisanth N.;
Paul, Ankan

Publication type:

Article

Hydroxypalladation Precedes the Rate-Determining Step in the Wacker Oxidation of Ethene.

Published in:

Chemistry - A European Journal, 2013, v. 19, n. 15, p. 4724, doi. 10.1002/chem.201204342

By:

Imandi, Venkataramana;
Kunnikuruvan, Sooraj;
Nair, Nisanth N.

Publication type:

Article

Linear Antimicrobial Peptide, Containing a Diindolyl Methane Unnatural Amino Acid, Potentiates Gentamicin Against Methicillin‐Resistant Staphylococcus aureus.

Published in:

Drug Development Research, 2025, v. 86, n. 2, p. 1, doi. 10.1002/ddr.70070

By:

Singh, Shalini;
Kaul, Grace;
Shukla, Manjulika;
Akhir, Abdul;
Tripathi, Shubhandra;
Gupta, Abhinav;
Bormon, Rakhi;
Nair, Nisanth N.;
Chopra, Sidharth;
Verma, Sandeep

Publication type:

Article

An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 28, p. 2166, doi. 10.1002/jcc.27182

By:

Bajpai, Shitanshu;
Petkov, Brian K.;
Tong, Muchen;
Abreu, Charlles R. A.;
Nair, Nisanth N.;
Tuckerman, Mark E.

Publication type:

Article

Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 17, p. 1186, doi. 10.1002/jcc.26882

By:

Gupta, Abhinav;
Verma, Shivani;
Javed, Ramsha;
Sudhakar, Suraj;
Srivastava, Saurabh;
Nair, Nisanth N.

Publication type:

Article

Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 9, p. 588, doi. 10.1002/jcc.26816

By:

Mandal, Sagarmoy;
Kar, Ritama;
Klöffel, Tobias;
Meyer, Bernd;
Nair, Nisanth N.

Publication type:

Article

Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 31, p. 2233, doi. 10.1002/jcc.26752

By:

Kapakayala, Anji Babu;
Nair, Nisanth N.

Publication type:

Article

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 28, p. 1996, doi. 10.1002/jcc.26727

By:

Pal, Asit;
Pal, Subhendu;
Verma, Shivani;
Shiga, Motoyuki;
Nair, Nisanth N.

Publication type:

Article

Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 19, p. 1790, doi. 10.1002/jcc.26222

By:

Mandal, Sagarmoy;
Nair, Nisanth N.

Publication type:

Article

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rh n clusters.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 18, p. 1657, doi. 10.1002/jcc.24379

By:

Sahoo, Sudhir K.;
Nair, Nisanth N.

Publication type:

Article

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 16, p. 1413, doi. 10.1002/jcc.24349

By:

Awasthi, Shalini;
Kapil, Venkat;
Nair, Nisanth N.

Publication type:

Article

A potential with low point charges for pure siliceous zeolites.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 20, p. 1562, doi. 10.1002/jcc.23968

By:

Sahoo, Sudhir K.;
Nair, Nisanth N.

Publication type:

Article

Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles.

Published in:

Journal of Computational Chemistry, 2015, v. 36, n. 15, p. 1176, doi. 10.1002/jcc.23912

By:

Namsani, Sadanandam;
Nair, Nisanth N.;
Singh, Jayant K.

Publication type:

Article

A biphasic nanohydroxyapatite/calcium sulphate carrier containing Rifampicin and Isoniazid for local delivery gives sustained and effective antibiotic release and prevents biofilm formation.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. N.PAG, doi. 10.1038/s41598-020-70726-3

By:

Qayoom, Irfan;
Verma, Rahul;
Murugan, Prem Anand;
Raina, Deepak Bushan;
Teotia, Arun Kumar;
Matheshwaran, Saravanan;
Nair, Nisanth N.;
Tägil, Magnus;
Lidgren, Lars;
Kumar, Ashok

Publication type:

Article

Rh1/γ-Al2O3 Single-Atom Catalysis of O2 Activation and CO Oxidation: Mechanism, Effects of Hydration, Oxidation State, and Cluster Size.

Published in:

ChemCatChem, 2013, v. 5, n. 7, p. 1811, doi. 10.1002/cctc.201200799

By:

Ghosh, Tushar K.;
Nair, Nisanth N.

Publication type:

Article

Synthesis of a highly thermostable insulin by phenylalanine conjugation at B29 Lysine.

Published in:

Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01241-z

By:

Sen, Shantanu;
Ali, Rafat;
Onkar, Akanksha;
Verma, Shivani;
Ahmad, Quazi Taushif;
Bhadauriya, Pratibha;
Sinha, Pradip;
Nair, Nisanth N.;
Ganesh, Subramaniam;
Verma, Sandeep

Publication type:

Article

Works by Nair, Nisanth N.

Exploring high‐dimensional free energy landscapes of chemical reactions.

Enhancing the Reaction Rates of Morita-Baylis-Hillman Reaction in Heterocyclic Aldehydes by Substitutions.

Mercuric Ion Sensing by an Overlapping β‐turn Containing Peptide.

Phase space and collective variable based simulation methods for studies of rare events.

A database-based approach for predicting coupled cascade reaction kinetics in polymers: application to oxidative degradation kinetics of high-performance polymers.

Methanol synthesis on ZnO from molecular dynamics.

Computational study of pKa shift of aspartate residue in thioredoxin: role of conformational sampling.

Quantum Mechanical Computations and Microkinetic Modeling to Obtain Mechanism and Kinetics of Oxidative Degradation of a Polyimide.

Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe<sup>2+</sup>/Fe<sup>3+</sup> Redox Reaction**.

Molecular dynamics implementation in MSINDO: Study of silicon clusters.

Elucidating the Molecular Basis of Avibactam‐Mediated Inhibition of Class A β‐Lactamases.

Unearthing the Mechanism of Prebiotic Nitrile Bond Reduction in Hydrogen Cyanide through a Curious Association of Two Molecular Radical Anions.

Ammonia-Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies.

Hydroxypalladation Precedes the Rate-Determining Step in the Wacker Oxidation of Ethene.

Linear Antimicrobial Peptide, Containing a Diindolyl Methane Unnatural Amino Acid, Potentiates Gentamicin Against Methicillin‐Resistant Staphylococcus aureus.

An interoperable implementation of collective‐variable based enhanced sampling methods in extended phase space within the OpenMM package.

Exploration of high dimensional free energy landscapes by a combination of temperature‐accelerated sliced sampling and parallel biasing.

Improving the scaling and performance of multiple time stepping‐based molecular dynamics with hybrid density functionals.

Boosting the conformational sampling by combining replica exchange with solute tempering and well‐sliced metadynamics.

Mean force based temperature accelerated sliced sampling: Efficient reconstruction of high dimensional free energy landscapes.

Efficient computation of free energy surfaces of chemical reactions using ab initio molecular dynamics with hybrid functionals and plane waves.

CPMD/GULP QM/MM interface for modeling periodic solids: Implementation and its application in the study of Y-zeolite supported Rh<sub> n</sub> clusters.

Sampling free energy surfaces as slices by combining umbrella sampling and metadynamics.

A potential with low point charges for pure siliceous zeolites.

Interaction potential models for bulk Zns, Zns nanoparticle, and Zns nanoparticle-PMMA from first-principles.

A biphasic nanohydroxyapatite/calcium sulphate carrier containing Rifampicin and Isoniazid for local delivery gives sustained and effective antibiotic release and prevents biofilm formation.

Rh<sub>1</sub>/γ-Al<sub>2</sub>O<sub>3</sub> Single-Atom Catalysis of O<sub>2</sub> Activation and CO Oxidation: Mechanism, Effects of Hydration, Oxidation State, and Cluster Size.

Synthesis of a highly thermostable insulin by phenylalanine conjugation at B29 Lysine.