Zobrazeno 1 - 10
of 29
pro vyhledávání: '"P. L. A. Popelier"'
Publikováno v:
ACS Omega, Vol 8, Iss 38, Pp 34844-34851 (2023)
Externí odkaz:
https://doaj.org/article/969494daf9404c7f985c31d02a990caf
Publikováno v:
AIP Advances, Vol 13, Iss 9, Pp 095202-095202-21 (2023)
FFLUX is a novel machine-learnt force field using pre-trained Gaussian process regression (GPR) models to predict energies and multipole moments of quantum atoms in molecular dynamic simulations. At the heart of FFLUX lies the program FEREBUS, a Fort
Externí odkaz:
https://doaj.org/article/b77219b62cc04b70bc46021aed4cbece
Publikováno v:
Molecules, Vol 29, Iss 5, p 1043 (2024)
The interaction energies of two series of molecular balances (1-X with X = H, Me, OMe, NMe2 and 2-Y with Y = H, CN, NO2, OMe, NMe2) designed to probe carbonyl…carbonyl interactions were analysed at the B3LYP/6-311++G(d,p)-D3 level of theory using t
Externí odkaz:
https://doaj.org/article/a7c407d456a6466e9fc77c412680b0ba
Publikováno v:
Machine Learning: Science and Technology, Vol 4, Iss 4, p 045034 (2023)
FFLUX is a machine learning force field that uses the maximum expected prediction error (MEPE) active learning algorithm to improve the efficiency of model training. MEPE uses the predictive uncertainty of a Gaussian process (GP) to balance explorati
Externí odkaz:
https://doaj.org/article/f47c0606007a4148ba0f1eed6f686799
Publikováno v:
Pharmaceuticals, Vol 15, Iss 10, p 1237 (2022)
The interaction of the thumb site II of the NS5B protein of hepatitis C virus and a pair of drug candidates was studied using a topological energy decomposition method called interacting quantum atoms (IQA). The atomic energies were then processed by
Externí odkaz:
https://doaj.org/article/0d6c9a4c55c1449ba3c6f657ad690781
Autor:
Benjamin C. B. Symons, Dominic J. Williamson, Campbell M. Brooks, Alex L. Wilson, Prof. Paul L. A. Popelier
Publikováno v:
ChemistryOpen, Vol 8, Iss 5, Pp 560-570 (2019)
Abstract We show that the mutual, through‐space compression of atomic volume experienced by approaching topological atoms causes an exponential increase in the intra‐atomic energy of those atoms, regardless of approach orientation. This insight w
Externí odkaz:
https://doaj.org/article/e71f38f0988e416480dac3d34caa40d2
Publikováno v:
Molecules, Vol 27, Iss 15, p 5003 (2022)
The explanation of the anomeric effect in terms of underlying quantum properties is still controversial almost 70 years after its introduction. Here, we use a method called Relative Energy Gradient (REG), which is able to compute chemical insight wit
Externí odkaz:
https://doaj.org/article/f6b1b70204c44ad299dc245a279497c8
Publikováno v:
ACS Omega, Vol 3, Iss 4, Pp 3835-3850 (2018)
Externí odkaz:
https://doaj.org/article/77252c65de4c4e59be7138c58dadd70b
Publikováno v:
Molecules, Vol 26, Iss 4, p 1048 (2021)
The prediction of the aqueous pKa of carbon acids by Quantitative Structure Property Relationship or cheminformatics-based methods is a rather arduous problem. Primarily, there are insufficient high-quality experimental data points measured in homoge
Externí odkaz:
https://doaj.org/article/f511b899d1a94a69838f498397102628
Publikováno v:
Molecules, Vol 25, Iss 11, p 2674 (2020)
Energy profiles of seven halogen-bonded complexes were analysed with the topological energy partitioning called Interacting Quantum Atoms (IQA) at MP4(SDQ)/6–31 + G(2d,2p) level of theory. Explicit interatomic electron correlation energies are incl
Externí odkaz:
https://doaj.org/article/78a1b42ea3f3492b819ed243b087d014