List of works - Nisanth N Nair

A novel molecular scaffold resensitizes multidrug-resistant S. aureus to fluoroquinolones

scientific article published on 01 July 2019

A potential with low point charges for pure siliceous zeolites

scientific article

Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based <i>Ab Initio</i> Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution

scientific article published on 19 March 2021

Aggregation-induced chemical reactions: acid dissociation in growing water clusters

scientific article published on 25 February 2011

Ammonia-borane dehydrogenation by means of an unexpected pentacoordinate boron species: insights from density functional and molecular dynamics studies.

scientific article

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

scientific article

Can the Absence of Isotope Scrambling in the Wacker Oxidation of Allyl Alcohol Disprove Outer Sphere Hydroxypalladation?

scientific article published on 30 April 2015

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

scientific article published on 20 March 2014

Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface

scientific article published on 30 September 2010

Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.

scientific article published in June 2012

Deacylation Mechanism and Kinetics of Acyl-Enzyme Complex of Class C β-Lactamase and Cephalothin.

scientific article published on 8 March 2016

Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions

scientific article published on 01 October 2018

Enhancing the reaction rates of Morita-Baylis-Hillman reaction in heterocyclic aldehydes by substitutions

scientific article published on 06 August 2012

Excited state relaxation dynamics of model green fluorescent protein chromophore analogs: evidence for cis-trans isomerism.

scientific article published on 3 November 2011

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

scientific article published on 05 May 2022

High proton conductivity by a metal-organic framework incorporating Zn8O clusters with aligned imidazolium groups decorating the channels

scientific article published on 15 November 2012

Hydrolysis of cephalexin and meropenem by New Delhi metallo-β-lactamase: the substrate protonation mechanism is drug dependent.

scientific article

Hydroxypalladation precedes the rate-determining step in the Wacker oxidation of ethene

scientific article published on 13 March 2013

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

scientific article published on 11 February 2022

Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media.

scientific article published on 7 February 2008

Insights into the Mechanism and Kinetics of Thermo-Oxidative Degradation of HFPE High Performance Polymer.

scientific article published on 17 May 2016

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

scientific article published on 21 April 2015

Ligand Exchanges and Hydroxypalladation Reactions of the Wacker Process in Aqueous Solution at High Cl− Concentration ⬇️

scientific article published on February 18, 2011

Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin

scientific article published on 01 February 2010

Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes

scientific article published on 01 August 2008

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

scientific article published on 16 August 2021

Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature-Accelerated Sliced Sampling Study.

scientific article published on 19 March 2018

Mechanism of acyl-enzyme complex formation from the Henry-Michaelis complex of class C β-lactamases with β-lactam antibiotics.

scientific article published on 23 September 2013

Methanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insights

scientific article published on 01 February 2011

Molecular dynamics implementation in MSINDO: study of silicon clusters

scientific article published on 01 July 2004

Molecular dynamics investigation of oxygen vacancy diffusion in rutile

scientific article published on 01 June 2005

Molecular dynamics study of the thermal entropy in mixed zinc chalcogenides

scientific article published on 01 March 2006

Molecular insights into avibactam mediated class C β-lactamase inhibition: competition between reverse acylation and hydrolysis through desulfation

scientific article published on 01 May 2018

Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides.

scientific article

Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation.

scientific article

Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis.

scientific article published in September 2009

Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations

scientific article published on 01 September 2010

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

scientific article published on 5 April 2016

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

scientific article published on 19 June 2017

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping

scientific article published on 01 October 2019

The iron–sulfur core in Rieske proteins is not symmetric

scientific article published on 24 August 2014

Thermodynamic and kinetic stabilities of active site protonation states of class C β-lactamase

scientific article published on 18 April 2012

Toward an understanding of the formation of vanadia-titania catalysts.

scientific article published in June 2005

Twist does a twist to the reactivity: stoichiometric and catalytic oxidations with twisted tetramethyl-IBX

scientific article published on 08 November 2011

Unearthing the mechanism of prebiotic nitrile bond reduction in hydrogen cyanide through a curious association of two molecular radical anions

scientific article published on 8 April 2014

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms ⬇️

scientific article published on April 26, 2011

List of works by Nisanth N Nair

A novel molecular scaffold resensitizes multidrug-resistant S. aureus to fluoroquinolones

A potential with low point charges for pure siliceous zeolites

Achieving an Order of Magnitude Speedup in Hybrid-Functional- and Plane-Wave-Based <i>Ab Initio</i> Molecular Dynamics: Applications to Proton-Transfer Reactions in Enzymes and in Solution

Aggregation-induced chemical reactions: acid dissociation in growing water clusters

Ammonia-borane dehydrogenation by means of an unexpected pentacoordinate boron species: insights from density functional and molecular dynamics studies.

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

Can the Absence of Isotope Scrambling in the Wacker Oxidation of Allyl Alcohol Disprove Outer Sphere Hydroxypalladation?

Challenges in modelling homogeneous catalysis: new answers from ab initio molecular dynamics to the controversy over the Wacker process

Charge localization dynamics induced by oxygen vacancies on the TiO₂(110) surface

Constrained spin-density dynamics of an iron-sulfur complex: ferredoxin cofactor.

Deacylation Mechanism and Kinetics of Acyl-Enzyme Complex of Class C β-Lactamase and Cephalothin.

Enhanced sampling and free energy calculations with hybrid functionals and plane waves for chemical reactions

Enhancing the reaction rates of Morita-Baylis-Hillman reaction in heterocyclic aldehydes by substitutions

Excited state relaxation dynamics of model green fluorescent protein chromophore analogs: evidence for cis-trans isomerism.

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

High proton conductivity by a metal-organic framework incorporating Zn8O clusters with aligned imidazolium groups decorating the channels

Hydrolysis of cephalexin and meropenem by New Delhi metallo-β-lactamase: the substrate protonation mechanism is drug dependent.

Hydroxypalladation precedes the rate-determining step in the Wacker oxidation of ethene

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

Influence of extreme thermodynamic conditions and pyrite surfaces on peptide synthesis in aqueous media.

Insights into the Mechanism and Kinetics of Thermo-Oxidative Degradation of HFPE High Performance Polymer.

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

Ligand Exchanges and Hydroxypalladation Reactions of the Wacker Process in Aqueous Solution at High Cl− Concentration ⬇️

Magnetostructural Dynamics from Hubbard-U Corrected Spin-Projection: [2Fe-2S] Complex in Ferredoxin

Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes

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

Mechanism and Kinetics of Aztreonam Hydrolysis Catalyzed by Class-C β-Lactamase: A Temperature-Accelerated Sliced Sampling Study.

Mechanism of acyl-enzyme complex formation from the Henry-Michaelis complex of class C β-lactamases with β-lactam antibiotics.

Methanol synthesis on ZnO(0001). III. Free energy landscapes, reaction pathways, and mechanistic insights

Molecular dynamics implementation in MSINDO: study of silicon clusters

Molecular dynamics investigation of oxygen vacancy diffusion in rutile

Molecular dynamics study of the thermal entropy in mixed zinc chalcogenides

Molecular insights into avibactam mediated class C β-lactamase inhibition: competition between reverse acylation and hydrolysis through desulfation

Peptide synthesis in aqueous environments: the role of extreme conditions and pyrite mineral surfaces on formation and hydrolysis of peptides.

Peptide synthesis in aqueous environments: the role of extreme conditions on amino acid activation.

Peptide synthesis in aqueous environments: the role of extreme conditions on peptide bond formation and peptide hydrolysis.

Revealing the magnetostructural dynamics of [2Fe-2S] ferredoxins from reduced-dimensionality analysis of antiferromagnetic exchange coupling fluctuations

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

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

Speeding-up ab initio molecular dynamics with hybrid functionals using adaptively compressed exchange operator based multiple timestepping

The iron–sulfur core in Rieske proteins is not symmetric

Thermodynamic and kinetic stabilities of active site protonation states of class C β-lactamase

Toward an understanding of the formation of vanadia-titania catalysts.

Twist does a twist to the reactivity: stoichiometric and catalytic oxidations with twisted tetramethyl-IBX

Unearthing the mechanism of prebiotic nitrile bond reduction in hydrogen cyanide through a curious association of two molecular radical anions

Water Exchange of a ProHance MRI Contrast Agent: Isomer-Dependent Free-Energy Landscapes and Mechanisms ⬇️