Laszlo Fusti-Molnar
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Explore the profile of Laszlo Fusti-Molnar including associated specialties, affiliations and a list of published articles.
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11
Citations
305
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Recent Articles
1.
Fusti-Molnar L
Res Sq
. 2024 Dec;
PMID: 39678339
I introduce two new methods, QFVina and QFVinardo, for protein-ligand docking that leverage precomputed high-quality conformational libraries with QM-optimized geometries and DFT-D4-based conformational rankings and strain energies. These methods provide...
2.
Lim V, Bayly C, Fusti-Molnar L, Mobley D
J Chem Inf Model
. 2019 Feb;
59(5):1957-1964.
PMID: 30742770
Accurate hydrogen placement in molecular modeling is crucial for studying the interactions and dynamics of biomolecular systems. The carboxyl functional group is a prototypical example of a functional group that...
3.
Elking D, Fusti-Molnar L, Nichols A
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2016 Aug;
72(Pt 4):488-501.
PMID: 27484371
A non-polarizable force field based on atomic multipoles fit to reproduce experimental crystal properties and ab initio gas-phase dimers is described. The Ewald method is used to calculate both long-range...
4.
Reilly A, Cooper R, Adjiman C, Bhattacharya S, Daniel Boese A, Brandenburg J, et al.
Acta Crystallogr B Struct Sci Cryst Eng Mater
. 2016 Aug;
72(Pt 4):439-59.
PMID: 27484368
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride...
5.
Hamaguchi N, Fusti-Molnar L, Wlodek S
J Comput Aided Mol Des
. 2012 Feb;
26(5):577-82.
PMID: 22366954
A Merck molecular force field classical potential combined with Poisson-Boltzmann electrostatics (MMFF/PB) has been used to estimate the binding free energy of seven guest molecules (six tertiary amines and one...
6.
Peters M, Yang Y, Wang B, Fusti-Molnar L, Weaver M, Merz Jr K
J Chem Theory Comput
. 2010 Sep;
6(9):2935-2947.
PMID: 20856692
Currently the Protein Data Bank (PDB) contains over 18,000 structures that contain a metal ion including Na, Mg, K, Ca, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, Ag,...
7.
He X, Fusti-Molnar L, Merz Jr K
J Phys Chem A
. 2009 Aug;
113(37):10096-103.
PMID: 19694482
Accurate benchmark calculations of gas-phase basicities of small molecules are presented and compared with available experimental results. The optimized geometries and thermochemical analyses were obtained from MP2/aug-cc-pVTZ calculations. Two different...
8.
He X, Fusti-Molnar L, Cui G, Merz K
J Phys Chem B
. 2009 Mar;
113(15):5290-300.
PMID: 19320454
Dispersion is well-known to be important in biological systems, but the effect of electron correlation in such systems remains unclear. In order to assess the relationship between the structure of...
9.
Fusti-Molnar L, Merz Jr K
J Chem Phys
. 2008 Jul;
129(2):025102.
PMID: 18624561
An accurate and efficient molecular alignment technique is presented based on first principle electronic structure calculations. This new scheme maximizes quantum similarity matrices in the relative orientation of the molecules...
10.
Kong J, Brown S, Fusti-Molnar L
J Chem Phys
. 2006 Mar;
124(9):94109.
PMID: 16526847
A new algorithm is presented to improve the efficiency of the computation of exchange-correlation contributions, a major time-consuming step in a density functional theory (DFT) calculation. The new method, called...