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8 results in Keywords: mm/gbsa

Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Xiao Liu, Lei Zheng, Chu Qin, John Z.H. Zhang, Zhaoxi Sun

Version 1 posted 11 July 2022

239

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Citations

Biological and Medicinal Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Xiao Liu, Lei Zheng, Yalong Cong, Zhihao Gong, Zhixiang Yin, John Zhang, Zhirong Liu, Zhaoxi Sun

Version 1 posted 26 August 2022

175

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Physical Chemistry

Working Paper

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

Zhaoxi Sun, Xiaohui Wang, John Z. H. Zhang

Version 1 posted 15 July 2019

640

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Xiao Liu, Lei Zheng, Chu Qin, Yalong Cong, John Z. H. Zhang, Zhaoxi Sun

Version 1 posted 27 February 2023

165

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Citations

Biological and Medicinal Chemistry

Working Paper

Molecular Modeling of Novel Fluorophoric Thiazolo- [2, 3-B] Quinazolinones to Study Epidermal Growth Factor Receptor Tyrosine Kinase Inhibition Potency

Showkat Mir, Ganesh Chandra Dash, Kumar Sambhav Chopdar, Prajna Mohanta, Pranab Kishor Mohapatra, Iswar Baitharu, Ajay Kumar Behera, Mukesh Kumar Raval, Binata Nayak

Version 1 posted 09 March 2021

263

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Biological and Medicinal Chemistry

Working Paper

Nature Potential for COVID-19: Targeting SARS-CoV-2 Mpro Inhibitor with Bioactive Compound

Kaushik Kumar Bharadwaj, Tanmay Sarkar, Arabinda Ghosh, Debabrat Baishya, Bijuli Rabha, Manasa Kumar Panda, Bryan R. Nelson, Akbar John, Hassan I. Sheikh, Bisnu Prasad Dash, Hisham A. Edinur, Siddhartha Pati

Version 2 posted 01 March 2021

784

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Citations

Theoretical and Computational Chemistry

Working Paper

Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

Jeppe Tværmose Munk, Simon Nygaard-Thomsen, Thorleif Riis Bay Stokholm, Mads Rosander Langhorn, Casper Steinmann

Version 2 posted 05 October 2022

765

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Physical Chemistry

Working Paper

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

Zhe Huai, Huaiyu Yang, Xiao Li, Zhaoxi Sun

Version 2 posted 29 September 2020

680

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8 results in mm/gbsa in Keywords: mm/gbsa

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: II. Regression and Dielectric Constant

Theoretical Understanding of the Thermodynamics and Interactions in Transcriptional Regulator TtgR-Ligand Binding

Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: III. Force-Field Comparison, Three-Trajectory Realization and Further Dielectric Augmentation

Molecular Modeling of Novel Fluorophoric Thiazolo- [2, 3-B] Quinazolinones to Study Epidermal Growth Factor Receptor Tyrosine Kinase Inhibition Potency

Nature Potential for COVID-19: Targeting SARS-CoV-2 Mpro Inhibitor with Bioactive Compound

Ensemble Simulations of 2-Hydroxypropyl-β-cyclodextrin Complexes with All-Atom Molecular Dynamics Simulations

SAMPL7 TrimerTrip Host-Guest Binding Affinities from Extensive Alchemical and End-Point Free Energy Calculations

8 results in Keywords: mm/gbsa