Results 71 to 80 of about 11,353 (143)

CHARMM-GUI Hybrid ML/MM Builder for Hybrid Machine Learning and Molecular Mechanical Modeling and Simulations. [PDF]

J Chem Inf Model
Szczepaniak F, Suh D, Im W.
europepmc   +1 more source

Librarian of Alexandria: A Modular Chemical Data Extraction Pipeline to Compare LLM Performance. [PDF]

J Chem Inf Model
Grougan M, Subasinghe J, Hix MA, Walker AR.   +3 more
europepmc   +1 more source

SphereDiff-TS: Sphere Space Diffusion Modeling for Accurate 3D Transition State Geometry Prediction. [PDF]

ACS Omega
Zhao C, Li P, Zhang S, Li C, Li Z, Tang Y, Linghu K, Tang L, Yang Y.   +8 more
europepmc   +1 more source

Novel temperature-based spectral topological indices for QSPR modeling of polyacenes in predicting physicochemical properties. [PDF]

Sci Rep
Hayat S, Alanazi SJF, Belay MB, Wang S.
europepmc   +1 more source

Recent advances in computational antimicrobial peptide discovery through big data, modeling, and artificial intelligence and their interplay in ushering the next golden era of drug development. [PDF]

Front Bioinform
Ibisanmi TA, Jiang X, Willcox M, Kumar N.   +3 more
europepmc   +1 more source

<i>De Novo</i> Design of Protein-Binding Peptides by Quantum Computing. [PDF]

J Chem Theory Comput
Meuser L, Patsilinakos A, Faccioli P.
europepmc   +1 more source

Hybrid Deep Learning Model for EI-MS Spectra Prediction. [PDF]

Int J Mol Sci
Majewski B, Łabuda M.
europepmc   +1 more source

Machine Learning in Non-fullerene Organic Solar Cells: Accelerating Discovery, Design, and Understanding. [PDF]

ACS Omega
Das B, Mondal A.
europepmc   +1 more source

Donor Intra-Center Absorption to Resonant States in Quantum Wells: Analysis of Peak Shapes. [PDF]

Nanomaterials (Basel)
Akimov V, Tulupenko V, Demediuk R, Tiutiunnyk A, Duque CA, Morales AL, Laroze D, Mora-Ramos ME, Fodchuk I, González-Vega T.   +9 more
europepmc   +1 more source