Results 91 to 100 of about 5,356 (146)

Critical structural perturbations of ribozyme active sites induced by 2'-O-methylation commonly used in structural studies. [PDF]

Nucleic Acids Res
Forget S, Stirnemann G.
europepmc   +1 more source

From Glaphene to Glaphynes: A Hybridization of Two-Dimensional Silica Glass and Graphynes. [PDF]

ACS Nano
Fabris GSL, de Oliveira RB, Pereira ML, Vajtai R, Ajayan PM, Galvão DS.   +5 more
europepmc   +1 more source

Accelerating SCF Orbital Optimization with S-GEK/RVO: Efficient Subspace Compression and Robust Convergence. [PDF]

J Chem Theory Comput
Fdez Galván I, Weßling D, Lindh R.
europepmc   +1 more source

Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field. [PDF]

J Phys Chem B
Camposano AVC, Nordhagen EM, Sveinsson HA, Malthe-So Renssen A.   +3 more
europepmc   +1 more source

Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications. [PDF]

J Comput Chem
Penz A, Gamper J, Gallmetzer JM, Purtscher FRS, Hofer TS.   +4 more
europepmc   +1 more source

DMRG/FQ: A Polarizable Embedding Approach Combining Density Matrix Renormalization Group and Fluctuating Charges. [PDF]

J Chem Theory Comput
Rinaldi M, Sepali C, Kirk AM, Amovilli C, Cappelli C.   +4 more
europepmc   +1 more source

Accurate Simulations of Water and Aqueous Solutions through Fine-Tuned Dispersion-Corrected Density Functional Theory and Machine-Learning Interatomic Potentials. [PDF]

J Chem Inf Model
Ferretti A, Melani G, Benedetti L, Sorodoc RA, Fortunelli A, Brancato G.   +5 more
europepmc   +1 more source

Bayesian estimation of covariate assisted principal regression for brain functional connectivity. [PDF]

Biostatistics
Park HG.
europepmc   +1 more source

Local Rigidity for Symplectic Billiards. [PDF]

J Geom Anal
Tsodikovich D.
europepmc   +1 more source

ArtiDock: Accurate Machine Learning Approach to Protein-Ligand Docking Optimized for High-Throughput Virtual Screening. [PDF]

J Chem Inf Model
Voitsitskyi T, Koleiev I, Stratiichuk R, Kot O, Kyrylenko R, Savchenko I, Husak V, Yesylevskyy S, Starosyla S, Nafiiev A.   +9 more
europepmc   +1 more source