Literature DB >> 16967914

Target-related applications of first principles quantum chemical methods in drug design.

Andrea Cavalli1, Paolo Carloni, Maurizio Recanatini.   

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Year:  2006        PMID： 16967914     DOI： 10.1021/cr050579p

Source DB:  PubMed          Journal:  Chem Rev        ISSN： 0009-2665            Impact factor:   60.622


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  16 in total

1.  Transferable scoring function based on semiempirical quantum mechanical PM6-DH2 method: CDK2 with 15 structurally diverse inhibitors.

Authors:  Petr Dobeš; Jindřich Fanfrlík; Jan Rezáč; Michal Otyepka; Pavel Hobza
Journal:  J Comput Aided Mol Des       Date:  2011-02-01       Impact factor: 3.686

2.  Nuclear magnetic resonance signal chemical shifts and molecular simulations: a multidisciplinary approach to modeling copper protein structures.

Authors:  Jacopo Sgrignani; Roberta Pierattelli
Journal:  J Biol Inorg Chem       Date:  2011-08-13       Impact factor: 3.358

Review 3.  Software and resources for computational medicinal chemistry.

Authors:  Chenzhong Liao; Markus Sitzmann; Angelo Pugliese; Marc C Nicklaus
Journal:  Future Med Chem       Date:  2011-06       Impact factor: 3.808

4.  How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach?

Authors:  Jakub Kollar; Vladimir Frecer
Journal:  J Mol Model       Date:  2017-12-12       Impact factor: 1.810

5.  Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase.

Authors:  Luigi Capoferri; Marco Mor; Jitnapa Sirirak; Ewa Chudyk; Adrian J Mulholland; Alessio Lodola
Journal:  J Mol Model       Date:  2011-03-02       Impact factor: 1.810

6.  Phosphodiester cleavage in ribonuclease H occurs via an associative two-metal-aided catalytic mechanism.

Authors:  Marco De Vivo; Matteo Dal Peraro; Michael L Klein
Journal:  J Am Chem Soc       Date:  2008-07-29       Impact factor: 15.419

7.  Quantum mechanics/molecular mechanics modeling of fatty acid amide hydrolase reactivation distinguishes substrate from irreversible covalent inhibitors.

Authors:  Alessio Lodola; Luigi Capoferri; Silvia Rivara; Giorgio Tarzia; Daniele Piomelli; Adrian Mulholland; Marco Mor
Journal:  J Med Chem       Date:  2013-03-07       Impact factor: 7.446

8.  Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-Cocaine.

Authors:  Junjun Liu; Chang-Guo Zhan
Journal:  J Chem Theory Comput       Date:  2012-03-06       Impact factor: 6.006

9.  Free-energy perturbation and quantum mechanical study of SAMPL4 octa-acid host-guest binding energies.

Authors:  Paulius Mikulskis; Daniela Cioloboc; Milica Andrejić; Sakshi Khare; Joakim Brorsson; Samuel Genheden; Ricardo A Mata; Pär Söderhjelm; Ulf Ryde
Journal:  J Comput Aided Mol Des       Date:  2014-04-04       Impact factor: 3.686

10.  A catalytic mechanism for cysteine N-terminal nucleophile hydrolases, as revealed by free energy simulations.

Authors:  Alessio Lodola; Davide Branduardi; Marco De Vivo; Luigi Capoferri; Marco Mor; Daniele Piomelli; Andrea Cavalli
Journal:  PLoS One       Date:  2012-02-28       Impact factor: 3.240
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