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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

Journal of chemical information and modeling, 2012-12, Vol.52 (12), p.3155-3168

2012

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Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach

Journal of chemical information and modeling, 2013-12, Vol.53 (12), p.3384-3398

2013

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CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling

Journal of chemical theory and computation, 2011-10, Vol.7 (10), p.3162-3180

2011

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Template-Based Method for Conformation Generation and Scoring for Congeneric Series of Ligands

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2690-2701

Raman, E. Prabhu

2019

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CHARMM Additive All-Atom Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses

The journal of physical chemistry. B, 2010-10, Vol.114 (40), p.12981-12994

2010

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Automated, Accurate, and Scalable Relative Protein–Ligand Binding Free-Energy Calculations Using Lambda Dynamics

Journal of chemical theory and computation, 2020-12, Vol.16 (12), p.7895-7914

2020

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Reproducing Crystal Binding Modes of Ligand Functional Groups Using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations

Journal of chemical information and modeling, 2011-04, Vol.51 (4), p.877-896

2011

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Combining statistical models using modified spectral subtraction method for embedded system

Microprocessors and microsystems, 2020-03, Vol.73, p.102957, Article 102957

2020

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Thermal conductivity-based hydrogen in argon detector (HAD): Design, development of instrumentation, and performance evaluation

Review of scientific instruments, 2023-12, Vol.94 (12)

2023

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Spatial Analysis and Quantification of the Thermodynamic Driving Forces in Protein–Ligand Binding: Binding Site Variability

Journal of the American Chemical Society, 2015-02, Vol.137 (7), p.2608-2621

2015

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Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G‑Protein Coupled Receptors

Journal of chemical information and modeling, 2015-03, Vol.55 (3), p.700-708

2015

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Phase pure rhombohedral R3¯m$R\bar{3}m$ AgCoO2 delafossite: Rietveld, selected area electron diffraction, X‐ray photoemission spectroscopy, and magnetic studies

Journal of the American Ceramic Society, 2022-06, Vol.105 (6), p.3820-3826

2022

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Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules

Journal of chemical information and modeling, 2015-02, Vol.55 (2), p.407-420

2015

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Electrical conductivity, carrier concentration, mobility and XPS studies on thin films of metallic PdCoO2 delafossite

Applied physics. A, Materials science & processing, 2024-04, Vol.130 (4), Article 224

2024

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Design and development of heater control circuit without temperature sensor for monitoring hydrogen in argon

Review of scientific instruments, 2022-01, Vol.93 (1)

2022

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Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2281-2290

2014

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Estimation of relative free energies of binding using pre‐computed ensembles based on the single‐step free energy perturbation and the site‐identification by Ligand competitive saturation approaches

Journal of computational chemistry, 2017-06, Vol.38 (15), p.1238-1251

2017

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COVID-19 Severity Prediction Using Enhanced Whale with Salp Swarm Feature Classification

Computers, materials & continua, 2022, Vol.72 (1), p.1685-1698

2022

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Small-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRaf

Biochemical journal, 2015-05, Vol.467 (3), p.425-438

2015

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A Factorial Design Approach for Hydrothermal Synthesis of Phase-Pure AgInO 2 : A Parametric Optimization Study

Angewandte Chemie International Edition, 2020-02, Vol.59 (6), p.2241-2245

2020

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Rapid estimation of hydration thermodynamics of macromolecular regions

The Journal of chemical physics, 2013-08, Vol.139 (5), p.055105-055105

2013

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Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling

Journal of computer-aided molecular design, 2014-05, Vol.28 (5), p.491-507

2014

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Role of oxygen species towards chemical sensing by semiconducting oxides

Applied surface science, 2019-09, Vol.487, p.362-368

2019

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Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug design

Methods in molecular biology (Clifton, N.J.), 2015, Vol.1289, p.75

2015

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A Factorial Design Approach for Hydrothermal Synthesis of Phase‐Pure AgInO2: A Parametric Optimization Study

Angewandte Chemie International Edition, 2020-02, Vol.59 (6), p.2241-2245

International ed. in English, 2020

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Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges

Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach

CHARMM Additive All-Atom Force Field for Carbohydrate Derivatives and Its Utility in Polysaccharide and Carbohydrate–Protein Modeling

Template-Based Method for Conformation Generation and Scoring for Congeneric Series of Ligands

CHARMM Additive All-Atom Force Field for Glycosidic Linkages in Carbohydrates Involving Furanoses

Automated, Accurate, and Scalable Relative Protein–Ligand Binding Free-Energy Calculations Using Lambda Dynamics

Reproducing Crystal Binding Modes of Ligand Functional Groups Using Site-Identification by Ligand Competitive Saturation (SILCS) Simulations

Combining statistical models using modified spectral subtraction method for embedded system

Thermal conductivity-based hydrogen in argon detector (HAD): Design, development of instrumentation, and performance evaluation

Spatial Analysis and Quantification of the Thermodynamic Driving Forces in Protein–Ligand Binding: Binding Site Variability

Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G‑Protein Coupled Receptors

Phase pure rhombohedral R3¯m$R\bar{3}m$ AgCoO2 delafossite: Rietveld, selected area electron diffraction, X‐ray photoemission spectroscopy, and magnetic studies

Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules

Electrical conductivity, carrier concentration, mobility and XPS studies on thin films of metallic PdCoO2 delafossite

Design and development of heater control circuit without temperature sensor for monitoring hydrogen in argon

Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations

Estimation of relative free energies of binding using pre‐computed ensembles based on the single‐step free energy perturbation and the site‐identification by Ligand competitive saturation approaches

COVID-19 Severity Prediction Using Enhanced Whale with Salp Swarm Feature Classification

Small-molecule inhibitors of ERK-mediated immediate early gene expression and proliferation of melanoma cells expressing mutated BRaf

A Factorial Design Approach for Hydrothermal Synthesis of Phase-Pure AgInO 2 : A Parametric Optimization Study

Rapid estimation of hydration thermodynamics of macromolecular regions

Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling

Role of oxygen species towards chemical sensing by semiconducting oxides

Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug design

A Factorial Design Approach for Hydrothermal Synthesis of Phase‐Pure AgInO2: A Parametric Optimization Study

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