Biblio
Found 18 results
Author [ Title] Year Filters: Keyword is Chemical and Author is Luque, F Javier [Clear All Filters]
Continuum and discrete calculation of fractional contributions to solvation free energy.,
, J Comput Chem, 2003 Oct, Volume 24, p.1610-23, (2003)
Dispersion and repulsion contributions to the solvation free energy: comparison of quantum mechanical and classical approaches in the polarizable continuum model.,
, J Comput Chem, 2006 Nov 30, Volume 27, p.1769-80, (2006)
Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian.,
, J Comput Chem, 2008 Mar, Volume 29, p.578-87, (2008)
Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study.,
, J Comput Aided Mol Des, 2002 Aug-Sep, Volume 16, p.569-83, (2002)
A fast method for the determination of fractional contributions to solvation in proteins.,
, Protein Sci, 2006 Nov, Volume 15, p.2525-33, (2006)
G-quadruplexes can maintain their structure in the gas phase.,
, J Am Chem Soc, 2006 Mar 22, Volume 128, p.3608-19, (2006)
Hydrophobic similarity between molecules: a MST-based hydrophobic similarity index.,
, J Comput Chem, 2002 Apr 15, Volume 23, p.554-63, (2002)
Linear response theory: an alternative to PB and GB methods for the analysis of molecular dynamics trajectories?,
, Proteins, 2004 Nov 15, Volume 57, p.458-67, (2004)
Molecular modelling approaches to the design of acetylcholinesterase inhibitors: new challenges for the treatment of Alzheimer’s disease.,
, Curr Pharm Des, 2004, Volume 10, p.3131-40, (2004)
MST continuum study of the hydration free energies of monovalent ionic species.,
, J Phys Chem B, 2005 Mar 3, Volume 109, p.3565-74, (2005)
On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".,
, Acc Chem Res, 2009 Apr 21, Volume 42, p.489-92; discussion 493-7, (2009)
Performance of the IEF-MST solvation continuum model in a blind test prediction of hydration free energies.,
, J Phys Chem B, 2009 Jul 9, Volume 113, p.9330-4, (2009)
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies.,
, J Comput Aided Mol Des, 2010 Apr, Volume 24, p.281-91, (2010)
The structure and dynamics of DNA in the gas phase.,
, J Am Chem Soc, 2003 Jul 2, Volume 125, p.8007-14, (2003)
Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams.,
, J Org Chem, 2008 Oct 3, Volume 73, p.7756-63, (2008)
Theoretical analysis of antisense duplexes: determinants of the RNase H susceptibility.,
, J Am Chem Soc, 2008 Mar 19, Volume 130, p.3486-96, (2008)
Theoretical methods for the simulation of nucleic acids.,
, Chem Soc Rev, 2003 Nov, Volume 32, p.350-64, (2003)
Unique tautomeric properties of isoguanine.,
, J Am Chem Soc, 2004 Jan 14, Volume 126, p.154-64, (2004)