Literature DB >> 22180048

The character of molecular modeling.

Anthony Nicholls1.   

Abstract

In asking what progress might occur in molecular modeling in the next 25 years it is worth asking what progress has been made in the last twenty-five. In doing so it is hard to be optimistic for the future of the field unless a greater commitment is made to basic science.

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Year:  2011        PMID： 22180048     DOI： 10.1007/s10822-011-9520-3

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  4 in total

1.  Predicting small-molecule solvation free energies: an informal blind test for computational chemistry.

Authors:  Anthony Nicholls; David L Mobley; J Peter Guthrie; John D Chodera; Christopher I Bayly; Matthew D Cooper; Vijay S Pande
Journal:  J Med Chem       Date:  2008-01-24       Impact factor: 7.446

2.  Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.

Authors:  Graeme M Day; Timothy G Cooper; Aurora J Cruz-Cabeza; Katarzyna E Hejczyk; Herman L Ammon; Stephan X M Boerrigter; Jeffrey S Tan; Raffaele G Della Valle; Elisabetta Venuti; Jovan Jose; Shridhar R Gadre; Gautam R Desiraju; Tejender S Thakur; Bouke P van Eijck; Julio C Facelli; Victor E Bazterra; Marta B Ferraro; Detlef W M Hofmann; Marcus A Neumann; Frank J J Leusen; John Kendrick; Sarah L Price; Alston J Misquitta; Panagiotis G Karamertzanis; Gareth W A Welch; Harold A Scheraga; Yelena A Arnautova; Martin U Schmidt; Jacco van de Streek; Alexandra K Wolf; Bernd Schweizer
Journal:  Acta Crystallogr B       Date:  2009-03-16

3.  Molecular simulation of ab initio protein folding for a millisecond folder NTL9(1-39).

Authors:  Vincent A Voelz; Gregory R Bowman; Kyle Beauchamp; Vijay S Pande
Journal:  J Am Chem Soc       Date:  2010-02-10       Impact factor: 15.419

4.  Pairwise additivity of energy components in protein-ligand binding: the HIV II protease-Indinavir case.

Authors:  Melek N Ucisik; Danial S Dashti; John C Faver; Kenneth M Merz
Journal:  J Chem Phys       Date:  2011-08-28       Impact factor: 3.488
  4 in total
  2 in total

1.  Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange.

Authors:  Chimno I Nnadi; Meredith L Jenkins; Daniel R Gentile; Leslie A Bateman; Daniel Zaidman; Trent E Balius; Daniel K Nomura; John E Burke; Kevan M Shokat; Nir London
Journal:  J Chem Inf Model       Date:  2018-01-31       Impact factor: 4.956

2.  Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery.

Authors:  Marcus Fischer; Ryan G Coleman; James S Fraser; Brian K Shoichet
Journal:  Nat Chem       Date:  2014-05-25       Impact factor: 24.427
  2 in total

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