Solubility measurement, thermodynamic modeling, and molecular dynamic simulation of regorafenib in pure and binary solvents

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2021.106720 ◽

2022 ◽

pp. 106720

Author(s):

Na Yuan ◽

Zhiyuan Chen ◽

Zili Suo ◽

Qiang Cheng ◽

Qiaomei Sun ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Thermodynamic Modeling ◽

Binary Solvents ◽

Solubility Measurement

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Solubility measurement, thermodynamic correlation and molecular dynamic simulation of naphazoline hydrochloride in four binary solvents

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.114632 ◽

2020 ◽

pp. 114632

Author(s):

Haixia He ◽

Renren Sun ◽

Yameng Wan ◽

Jiao Sha ◽

Lei Yuan ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Binary Solvents ◽

Solubility Measurement ◽

Thermodynamic Correlation

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Thermodynamic Modeling of Ag-Ni System Combining Experiments and Molecular Dynamic Simulation

Journal of Electronic Materials ◽

10.1007/s11664-016-5246-2 ◽

2017 ◽

Vol 46 (4) ◽

pp. 2282-2289 ◽

Author(s):

V. B. Rajkumar ◽

Sinn-wen Chen

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Thermodynamic Modeling

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Uncovering the solubility behavior of vitamin B6 hydrochloride in three aqueous binary solvents by thermodynamic analysis and molecular dynamic simulation

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.03.082 ◽

2019 ◽

Vol 283 ◽

pp. 584-595 ◽

Author(s):

Peng Shi ◽

Yiming Ma ◽

Dandan Han ◽

Shichao Du ◽

Teng Zhang ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Thermodynamic Analysis ◽

Binary Solvents ◽

Solubility Behavior

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Equilibrium Solubility, model evaluation and molecular dynamic simulation of riluzole in three binary solvents from 278.15 K to 323.15 K

The Journal of Chemical Thermodynamics ◽

10.1016/j.jct.2021.106714 ◽

2021 ◽

pp. 106714

Author(s):

Yu Li ◽

Huimin Niu ◽

Zidan Cao ◽

Zheqi Wang ◽

Jiao Sha ◽

...

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Model Evaluation ◽

Binary Solvents ◽

Equilibrium Solubility ◽

Solubility Model

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Molecular Dynamic Simulation and Spectroscopic Investigation of Some Cytotoxic Palladium(II) Complexes Interaction with Human Serum Albumin

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207317666140926124647 ◽

2014 ◽

Vol 17 (9) ◽

pp. 781-789 ◽

Author(s):

Mahboube Eslami Moghadam ◽

Maryam Saidifar ◽

Faramarz Rostami-Charati ◽

Davoud Ajloo ◽

Maryam Ghadamgahi

Keyword(s):

Human Serum Albumin ◽

Serum Albumin ◽

Human Serum ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Spectroscopic Investigation

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Modeling and Proposed Molecular Mechanism of Hydroxyurea Through Docking and Molecular Dynamic Simulation to Curtail the Action of Ribonucleotide Reductase

Recent Patents on Anti-Cancer Drug Discovery ◽

10.2174/1574892811666160926143534 ◽

2016 ◽

Vol 11 (4) ◽

pp. 461-468 ◽

Author(s):

Maryam Iman ◽

Zeynab Khansefid ◽

Asghar Davood

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Molecular Mechanism ◽

Dynamic Simulation ◽

Ribonucleotide Reductase

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Molecular interaction in binary mixtures of 3-Bromoanisole and methanol: A microwave dielectric relaxation spectroscopy and molecular dynamic simulation study

Journal of Molecular Liquids ◽

10.1016/j.molliq.2020.115186 ◽

2021 ◽

Vol 325 ◽

pp. 115186

Author(s):

H.P. Vankar ◽

V.A. Rana ◽

S. Dey ◽

H.D. Patel ◽

V.K. Jain

Keyword(s):

Dielectric Relaxation ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Binary Mixtures ◽

Dynamic Simulation ◽

Simulation Study ◽

Molecular Interaction ◽

Dielectric Relaxation Spectroscopy ◽

Microwave Dielectric ◽

Molecular Dynamic Simulation Study

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A potential anticancer dihydropyrimidine derivative and its protein binding mechanism by multispectroscopic, molecular docking and molecular dynamic simulation along with its in-silico toxicity and metabolic profile

European Journal of Pharmaceutical Sciences ◽

10.1016/j.ejps.2020.105686 ◽

2021 ◽

Vol 158 ◽

pp. 105686

Author(s):

Tanveer A. Wani ◽

Nawaf Alsaif ◽

Mohammed M. Alanazi ◽

Ahmed H. Bakheit ◽

Seema Zargar ◽

...

Keyword(s):

Molecular Docking ◽

Protein Binding ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

In Silico ◽

Metabolic Profile ◽

Binding Mechanism ◽

In Silico Toxicity

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Solid-liquid phase equilibrium of nimesulide (Form I) in twelve mono-solvents: Solubility determination, molecular dynamic simulation, solvent effect, model correlation and thermodynamic analysis

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.115480 ◽

2021 ◽

Vol 330 ◽

pp. 115480

Author(s):

Jiao Sha ◽

Di Fan ◽

Jingyi Zhang ◽

Zidan Cao ◽

Yameng Wan ◽

...

Keyword(s):

Phase Equilibrium ◽

Liquid Phase ◽

Solvent Effect ◽

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Effect Model ◽

Solubility Determination ◽

Solid Liquid ◽

Model Correlation

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New insights into octadecylamine-monoacid selective adsorption on KCl/NaCl surface: Experimental and molecular dynamic simulation

Applied Surface Science ◽

10.1016/j.apsusc.2021.149613 ◽

2021 ◽

Vol 554 ◽

pp. 149613

Author(s):

Linjian Wang ◽

Yanxia Xu ◽

Hang Chen ◽

Xingfu Song

Keyword(s):

Molecular Dynamic Simulation ◽

Molecular Dynamic ◽

Dynamic Simulation ◽

Selective Adsorption

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