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Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation

The journal of physical chemistry. B, 2019-05, Vol.123 (17), p.3672-3678

2019

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Multi-dimensional spectral gap optimization of order parameters (SGOOP) through conditional probability factorization

The Journal of chemical physics, 2018-12, Vol.149 (23), p.234105-234105

2018

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Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2

Journal of biomolecular structure & dynamics, 2022-08, Vol.40 (15), p.7002-7017

2022

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Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors

Journal of biomolecular structure & dynamics, 2022-01, Vol.40 (20), p.9897-9908

2022

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Structure of a carbon nanotube–dendrimer composite

Soft matter, 2013-01, Vol.9 (4), p.1372-1380

2013

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Parcel wise crop discrimination and web based information generation using remote sensing and open source software

The Egyptian journal of remote sensing and space sciences, 2019-04, Vol.22 (1), p.117-125, Article 117

2019

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Probing the Molecular Interactions of A22 with Prokaryotic Actin MreB and Eukaryotic Actin: A Computational and Experimental Study

The journal of physical chemistry. B, 2024-10, Vol.128 (43), p.10553-10564

2024

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Phase Behavior of Pure PSPC and PEGylated Multicomponent Lipid and Their Interaction with Paclitaxel: An All-Atom MD Study

Langmuir, 2021-08, Vol.37 (34), p.10259-10271

2021

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DNA-Assisted Dispersion of Carbon Nanotubes and Comparison with Other Dispersing Agents

ACS applied materials & interfaces, 2017-10, Vol.9 (40), p.35287-35296

2017

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Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS‐CoV‐2 pathway

Journal of computational chemistry, 2022-07, Vol.43 (18), p.1237-1250

2022

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Kinetics of Ligand–Protein Dissociation from All-Atom Simulations: Are We There Yet?

Biochemistry (Easton), 2019-01, Vol.58 (3), p.156-165

2019

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Dendrimer assisted dispersion of carbon nanotubes: a molecular dynamics study

Soft matter, 2016-01, Vol.12 (41), p.8512-852

2016

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Structural and magnetic properties of La2Ni1−x Zn x MnO6 compounds

Physica scripta, 2021-12, Vol.96 (12)

2021

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Structural and magnetic properties of La 2 Ni 1−x Zn x MnO 6 compounds

Physica scripta, 2021-12, Vol.96 (12), p.125845

2021

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Structural and magnetic properties of La2Ni1−xCoxMnO6 compounds

Materials research bulletin, 2018-06, Vol.102, p.248-256

2018

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Structural and magnetic properties of La2Ni1−Co MnO6 compounds

Materials research bulletin, 2018-06, Vol.102, p.248-256

2018

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Detection and evaluation of embedded mild steel can material into 18 Cr-oxide dispersion strengthened steel tubes by magnetic Barkhausen emission

Journal of magnetism and magnetic materials, 2017-12, Vol.444, p.319-325

2017

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Structure of a carbon nanotube-dendrimer compositeElectronic supplementary information (ESI) available. See DOI: 10.1039/c2sm26804c

2012-12

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Opening of large band gaps in metallic carbon nanotubes by mannose-functionalized dendrimers: experiments and theory

Journal of materials chemistry. C, Materials for optical and electronic devices, 2018, Vol.6 (24), p.6483-6488

2018

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Confinement induced stochastic sensing of charged coronene and perylene aggregates in α-hemolysin nanochannelsElectronic supplementary information (ESI) available: Table 1: the GAFF parameter set and partial atomic charges used for coronene tetra-carboxylate, S1: translocation signals of polystyrene sulphonate, S2: concentration dependency on probability of deeper blockade, S3: linear variation of both deeper and shallower current peak amplitudes with applied bias for CS and PS, S4: PSD of the C

2013-10

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Confinement induced stochastic sensing of charged coronene and perylene aggregates in α-hemolysin nanochannels

Soft matter, 2013-01, Vol.9 (42), p.10196

2013

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Opening of large band gaps in metallic carbon nanotubes by mannose-functionalized dendrimers: experiments and theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c8tc01269e

2018-06

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Dendrimers: A Novel Nanomaterial

Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile, 2021, Vol.284, p.411-449

2021

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Cyber Security and Network Security

2022

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Myoblast differentiation of human mesenchymal stem cells on graphene oxide and electrospun graphene oxide-polymer composite fibrous meshes: importance of graphene oxide conductivity and dielectric constant on their biocompatibility

Biofabrication, 2015-03, Vol.7 (1), p.015009-015009

2015

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Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation

Multi-dimensional spectral gap optimization of order parameters (SGOOP) through conditional probability factorization

Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2

Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors

Structure of a carbon nanotube–dendrimer composite

Parcel wise crop discrimination and web based information generation using remote sensing and open source software

Probing the Molecular Interactions of A22 with Prokaryotic Actin MreB and Eukaryotic Actin: A Computational and Experimental Study

Phase Behavior of Pure PSPC and PEGylated Multicomponent Lipid and Their Interaction with Paclitaxel: An All-Atom MD Study

DNA-Assisted Dispersion of Carbon Nanotubes and Comparison with Other Dispersing Agents

Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS‐CoV‐2 pathway

Kinetics of Ligand–Protein Dissociation from All-Atom Simulations: Are We There Yet?

Dendrimer assisted dispersion of carbon nanotubes: a molecular dynamics study

Structural and magnetic properties of La2Ni1−x Zn x MnO6 compounds

Structural and magnetic properties of La 2 Ni 1−x Zn x MnO 6 compounds

Structural and magnetic properties of La2Ni1−xCoxMnO6 compounds

Structural and magnetic properties of La2Ni1−Co MnO6 compounds

Detection and evaluation of embedded mild steel can material into 18 Cr-oxide dispersion strengthened steel tubes by magnetic Barkhausen emission

Structure of a carbon nanotube-dendrimer compositeElectronic supplementary information (ESI) available. See DOI: 10.1039/c2sm26804c

Opening of large band gaps in metallic carbon nanotubes by mannose-functionalized dendrimers: experiments and theory

Confinement induced stochastic sensing of charged coronene and perylene aggregates in α-hemolysin nanochannels

Opening of large band gaps in metallic carbon nanotubes by mannose-functionalized dendrimers: experiments and theoryElectronic supplementary information (ESI) available. See DOI: 10.1039/c8tc01269e

Dendrimers: A Novel Nanomaterial

Cyber Security and Network Security

Myoblast differentiation of human mesenchymal stem cells on graphene oxide and electrospun graphene oxide-polymer composite fibrous meshes: importance of graphene oxide conductivity and dielectric constant on their biocompatibility

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