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Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process
Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process
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Application of Mathematical Modeling and Computational Tools in the Modern Drug Design and Development Process

Hasan, Md Rifat ; Alsaiari, Ahad Amer ; Fakhurji, Burhan Zain ; Molla, Mohammad Habibur Rahman ; Asseri, Amer H. ; Sumon, Md Afsar Ahmed ; Park, Moon Nyeo ; Ahammad, Foysal ; Kim, Bonglee

Molecules (Basel, Switzerland), 2022-06, Vol.27 (13), p.4169 [Periódico revisado por pares]

Basel: MDPI AG

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2
Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation
Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation
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Assessing the Performance of Non-Equilibrium Thermodynamic Integration in Flavodoxin Redox Potential Estimation

Silvestri, Giuseppe ; Arrigoni, Federica ; Persico, Francesca ; Bertini, Luca ; Zampella, Giuseppe ; De Gioia, Luca ; Vertemara, Jacopo

Molecules (Basel, Switzerland), 2023-08, Vol.28 (16), p.6016 [Periódico revisado por pares]

Basel: MDPI AG

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3
Comparative Conformational Analysis of Acyclic Sugar Alcohols Ribitol, Xylitol and d-Arabitol by Solution NMR and Molecular Dynamics Simulations
Comparative Conformational Analysis of Acyclic Sugar Alcohols Ribitol, Xylitol and d-Arabitol by Solution NMR and Molecular Dynamics Simulations
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Comparative Conformational Analysis of Acyclic Sugar Alcohols Ribitol, Xylitol and d-Arabitol by Solution NMR and Molecular Dynamics Simulations

Ohno, Shiho ; Manabe, Noriyoshi ; Uzawa, Jun ; Yamaguchi, Yoshiki

Molecules (Basel, Switzerland), 2024-02, Vol.29 (5), p.1072 [Periódico revisado por pares]

Switzerland: MDPI AG

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4
Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations
Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations
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Computational Analysis of Triazole-Based Kojic Acid Analogs as Tyrosinase Inhibitors by Molecular Dynamics and Free Energy Calculations

Martins, Lucas Sousa ; Gonçalves, Reinaldo W A ; Moraes, Joana J S ; Alves, Cláudio Nahum ; Silva, José Rogério A

Molecules (Basel, Switzerland), 2022-11, Vol.27 (23), p.8141 [Periódico revisado por pares]

Switzerland: MDPI AG

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5
Computational Simulation Studies on the Binding Selectivity of 1-(1H-Benzimidazol-5-yl)-5-aminopyrazoles in Complexes with FGFR1 and FGFR4
Computational Simulation Studies on the Binding Selectivity of 1-(1H-Benzimidazol-5-yl)-5-aminopyrazoles in Complexes with FGFR1 and FGFR4
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Computational Simulation Studies on the Binding Selectivity of 1-(1H-Benzimidazol-5-yl)-5-aminopyrazoles in Complexes with FGFR1 and FGFR4

Pan, You-Lu ; Liu, Yan-Ling ; Chen, Jian-Zhong

Molecules (Basel, Switzerland), 2018-03, Vol.23 (4), p.767 [Periódico revisado por pares]

Switzerland: MDPI AG

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6
Coupling of HSP72 α-Helix Subdomains by the Unexpected Irreversible Targeting of Lysine-56 over Cysteine-17; Coevolution of Covalent Bonding
Coupling of HSP72 α-Helix Subdomains by the Unexpected Irreversible Targeting of Lysine-56 over Cysteine-17; Coevolution of Covalent Bonding
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Coupling of HSP72 α-Helix Subdomains by the Unexpected Irreversible Targeting of Lysine-56 over Cysteine-17; Coevolution of Covalent Bonding

Aljoundi, Aimen ; El Rashedy, Ahmed ; Appiah-Kubi, Patrick ; Soliman, Mahmoud E S

Molecules (Basel, Switzerland), 2020-09, Vol.25 (18), p.4239 [Periódico revisado por pares]

Switzerland: MDPI

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7
Development of AMBER Parameters for Molecular Simulations of Selected Boron-Based Covalent Ligands
Development of AMBER Parameters for Molecular Simulations of Selected Boron-Based Covalent Ligands
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Development of AMBER Parameters for Molecular Simulations of Selected Boron-Based Covalent Ligands

Chiacchio, Maria Assunta ; Legnani, Laura ; Fassi, Enrico Mario Alessandro ; Roda, Gabriella ; Grazioso, Giovanni

Molecules (Basel, Switzerland), 2023-03, Vol.28 (6), p.2866 [Periódico revisado por pares]

Switzerland: MDPI AG

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8
Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs
Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs
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Diclofenac Ion Hydration: Experimental and Theoretical Search for Anion Pairs

Shishkina, Anastasia V ; Ksenofontov, Alexander A ; Penkov, Nikita V ; Vener, Mikhail V

Molecules (Basel, Switzerland), 2022-05, Vol.27 (10), p.3350 [Periódico revisado por pares]

Switzerland: MDPI AG

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9
DL_ANALYSER Notation for Atomic Interactions (DANAI): A Natural Annotation System for Molecular Interactions, Using Ethanoic Acid Liquid as a Test Case
DL_ANALYSER Notation for Atomic Interactions (DANAI): A Natural Annotation System for Molecular Interactions, Using Ethanoic Acid Liquid as a Test Case
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DL_ANALYSER Notation for Atomic Interactions (DANAI): A Natural Annotation System for Molecular Interactions, Using Ethanoic Acid Liquid as a Test Case

Yong, Chin W ; Todorov, Ilian T

Molecules (Basel, Switzerland), 2017-12, Vol.23 (1), p.36 [Periódico revisado por pares]

Switzerland: MDPI AG

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10
Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug Development
Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug Development
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Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe : An In Silico Study for Drug Development

Abouelela, Mohamed E ; Assaf, Hamdy K ; Abdelhamid, Reda A ; Elkhyat, Ehab S ; Sayed, Ahmed M ; Oszako, Tomasz ; Belbahri, Lassaad ; El Zowalaty, Ahmed E ; Abdelkader, Mohamed Salaheldin A

Molecules (Basel, Switzerland), 2021-03, Vol.26 (6), p.1767 [Periódico revisado por pares]

Switzerland: MDPI

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