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Catalysis

Working Paper

Iterative Supervised Principal Component Analysis-Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

Xin Yi See, Benjamin Reiner, Xuelan Wen, T. Alexander Wheeler, Channing Klein, Jason Goodpaster, Ian Tonks

Version 1 posted 13 May 2020

711

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1

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Theoretical and Computational Chemistry

Working Paper

Remdesivir-Bound and Ligand-Free Simulations Reveal the Probable Mechanism of Inhibiting the RNA Dependent RNA Polymerase of SARS-CoV-2

Shruti Koulgi, Vinod Jani, Mallikarjunachari Uppuladinne V N, Uddhavesh Sonavane, Rajendra Joshi

Version 1 posted 27 May 2020

667

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1

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Biological and Medicinal Chemistry

Working Paper

Biophysical and in silico characterization of NrtA: A protein-based host for aqueous nitrate and nitrite recognition

Ke Ji, Kiheon Baek, Weicheng Peng, Kevin Alberto, Hedieh Torabifard, Steven Nielsen, Sheel Dodani

Version 1 posted 19 October 2021

386

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Theoretical and Computational Chemistry

Working Paper

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

Alexey Orlov, Tagir Akhmetshin, Dragos Horvath, Gilles Marcou, Alexandre Varnek

Version 1 posted 16 August 2024

98

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Inorganic Chemistry

Working Paper

Synthesis, Characterizations and Chemometric Analysis Approach of Nitrile Functionalized Asymmetrical Dinuclear Silver(I) Di-N¬-Heterocyclic Carbene Complexes

Muhammad Zulhelmi Nazri, Mohd Rizal Razali, Sunusi Yahya Hussaini, Norazah Basar

Version 1 posted 23 August 2024

10

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Analytical Chemistry

Working Paper

Improved hydrophobic subtraction model of reversed-phase liquid chromatography selectivity based on a large dataset with a focus on isomer selectivity

Sarah Rutan, Trevor Kempen, Tina Dahlseid, Zachary Kruger, Bob Pirok, Jonathan Shackman, Yiyang Zhou, Qinggang Wang, Dwight Stoll

Version 1 posted 02 April 2024

122

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Theoretical and Computational Chemistry

Working Paper

A Mode Evolution Metric to Extract Converged Reaction Coordinates for Biomolecular Conformational Transitions

Mitradip Das, Ravindra Venkatramani

Version 1 posted 27 February 2024

222

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Analytical Chemistry

Working Paper

DeltaPCA: A Statistically Robust Method for Detecting Protein Analyte Binding to Aptamer-Functionalised Nanoparticles using Surface-Enhanced Raman Spectroscopy

Fiona Given, Tamsyn Stanborough, Mark Waterland, Deborah Crittenden

Version 1 posted 13 September 2021

196

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Materials Chemistry

Working Paper

Multivariate Analysis of Disorder in Metal–Organic Frameworks

Adam Sapnik, Irene Bechis, Alice Bumstead, Timothy Johnson, Philip Chater, David Keen, Kim Jelfs, Thomas Bennett

Version 1 posted 18 November 2021

418

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Biological and Medicinal Chemistry

Working Paper

The Structural Landscape of SARS-CoV-2 Main Protease: Hints for Inhibitor Search.

Luigi Leonardo Palese

Version 1 posted 30 April 2020

1,600

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5

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Refine Search

15 results in principal component analysis in Keywords: principal component analysis

Iterative Supervised Principal Component Analysis-Driven Ligand Design for Regioselective Ti-Catalyzed Pyrrole Synthesis

Remdesivir-Bound and Ligand-Free Simulations Reveal the Probable Mechanism of Inhibiting the RNA Dependent RNA Polymerase of SARS-CoV-2

Biophysical and in silico characterization of NrtA: A protein-based host for aqueous nitrate and nitrite recognition

From High Dimensions to Human Comprehension: Exploring Dimensionality Reduction for Chemical Space Visualization

Synthesis, Characterizations and Chemometric Analysis Approach of Nitrile Functionalized Asymmetrical Dinuclear Silver(I) Di-N¬-Heterocyclic Carbene Complexes

Improved hydrophobic subtraction model of reversed-phase liquid chromatography selectivity based on a large dataset with a focus on isomer selectivity

A Mode Evolution Metric to Extract Converged Reaction Coordinates for Biomolecular Conformational Transitions

DeltaPCA: A Statistically Robust Method for Detecting Protein Analyte Binding to Aptamer-Functionalised Nanoparticles using Surface-Enhanced Raman Spectroscopy

Multivariate Analysis of Disorder in Metal–Organic Frameworks

The Structural Landscape of SARS-CoV-2 Main Protease: Hints for Inhibitor Search.

15 results in Keywords: principal component analysis