Frontiers in Computational Chemistry

Volume: 1

Editor(s): Zaheer-ul-Haq and J. D. Madura

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Computational Chemistry is a very diverse field spanning from the development and application of linear free energy relationships (QSAR, QSPR), to electronic structure calculations, molecular ...
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Foreword  promotion: free to download

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Zaheer-ul-Haq and J. D. Madura



List of Contributors  promotion: free to download

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Computational Strategies to Incorporate GPCR Complexity in Drug Design

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Maria Marti-Solano, Agnieszka A. Kaczor, Ramon Guixà-González and Jana Selent


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Knowledge-Based Drug Repurposing: A Rational Approach Towards the Identification of Novel Medical Applications of Known Drugs

Pp. 44-81 (38)

Carolina L. Bellera, Mauricio E. Di Ianni, María L. Sbaraglini, Eduardo A. Castro, Luis E. Bruno-Blanch and Alan Talevi


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Tuning the Solvation Term in the MM-PBSA/GBSA Binding Affinity Predictions

Pp. 82-120 (39)

Irene Maffucci and Alessandro Contini


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Recent Advances in the Discovery and Development of Protein- Protein Interaction Modulators by Virtual Screening

Pp. 121-157 (37)

Dik-Lung Ma, Li-Juan Liu, Sheng Lin, Modi Wang, Daniel Shiu-Hin Chan and Chung-Hang Leung


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Computational Design of Biological Systems: From Systems to Synthetic Biology

Pp. 158-196 (39)

Milsee Mol and Shailza Singh


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Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets

Pp. 290-343 (54)

Michele Cascella, Matteo Dal Peraro and Marco De Vivo


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Zaheer-ul-Haq and J. D. Madura