Search Result "CHARMm"


Biomolecular Simulations of Metalloenzymes: Strategies to Tackle the Missing Parameter Problem

Journal: Current Inorganic Chemistry (Discontinued)
Volume: 2 Issue: 3 Year: 2012 Page: 254-262
Author(s): Alexandra T.P. Carvalho

Structure Prediction of Neuroendocrine Convertase -2: A Potential Target in Various Cancers

Journal: Protein & Peptide Letters
Volume: 16 Issue: 4 Year: 2009 Page: 383-391
Author(s): Polamarasetty Aparoy, Munmun Chatterjee, Lalitha Guruprasad, Pallu Reddanna

Protein Interactions, Hydration and Solvation Structure in Osmolyte Solutions: Lysozyme in Free Amino Acids Solutions

Journal: Current Physical Chemistry
Volume: 4 Issue: 2 Year: 2014 Page: 202-215
Author(s): Abdoul Rahim,K. J. Jalkanen

Research Article

Bioactive Isolates of Morus Species as Antibacterial Agents and their In Silico Profiling

Journal: Letters in Drug Design & Discovery
Volume: 18 Issue: 5 Year: 2021 Page: 445-453
Author(s): Aditya Shimoga Janakirama Rao,Venugopal Thegur Mudduraj Urs,Jayanna Nayakarahatty Devanna,Paramesha Mahadevappa,Ramesh Chapeyil Kumaran

Research Article

COX-2 Docking Structural Analysis with Phytochemical Extracts of Rosemary: A Possible Cytotoxicity on Head and Neck Squamous Cell Carcinoma Cell Line (HEp-2)

Journal: Anti-Cancer Agents in Medicinal Chemistry
Volume: 19 Issue: 1 Year: 2019 Page: 1473-1480
Author(s): Ihab S. Abd El-Hamid,Yara Y. Mouselhy,Marwa M. El-Shafei,Marwa M. Sayed,Aly F. Mohamed,Doaa B. Farag

Research Article

Detection of Melanogenesis and Anti-Apoptosis-Associated MelanomaFactors: Array CGH and PPI Mapping Integrating Study

Journal: Protein & Peptide Letters
Volume: 28 Issue: 1 Year: 2021 Page: 1408-1424
Author(s): Shang-Jun Yin,Guo-Ying Qian,Jun-Mo Yang,Jinhyuk Lee,Yong-Doo Park

A Perspective on Quantum Mechanics Calculations in ADMET Predictions

Journal: Current Topics in Medicinal Chemistry
Volume: 13 Issue: 11 Year: 2013 Page: 1257-1272
Author(s): J. Phillip Bowen,Osman F. Guner

Structure-Based Focusing Using Pharmacophores Derived from the Active Site of 17beta-Hydroxysteroid Dehydrogenase

Journal: Current Pharmaceutical Design
Volume: 7 Issue: 7 Year: 2001 Page: 547-566
Author(s): M. A. Hoffren, M. C. Murray, R. D. Hoffmann

Review Article

Applications of in Silico Methods for Design and Development of Drugs Targeting Protein-Protein Interactions

Journal: Current Topics in Medicinal Chemistry
Volume: 19 Issue: 7 Year: 2019 Page: 534-554
Author(s): Vittoria Cicaloni,Alfonso Trezza,Francesco Pettini,Ottavia Spiga

Review Article

Current Tools and Methods in Molecular Dynamics (MD) Simulations for Drug Design

Journal: Current Medicinal Chemistry
Volume: 23 Issue: 34 Year: 2016 Page: 3909-3924
Author(s): Maricarmen Hernández-Rodríguez,Martha C. Rosales-Hernández,Jessica E. Mendieta-Wejebe,Marlet Martínez-Archundia,José Correa Basurto

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