Suchergebnisse - "Force field"

PubPharm (2.254)

1

Deciphering the controlling factors for phase transitions in zeolitic imidazolate frameworks

enthalten in: National science review | 2024

von Du, T. | Li, S. | Ganisetti, S. | +3

2

Insights into Lithium Sulfide Glass Electrolyte Structures and Ionic Conductivity via Machine Learning Force Field Simulations

enthalten in: ACS applied materials & interfaces | 2024

von Zhou, R. | Luo, K. | Martin, S. | +1

3

Vibrational Circular Dichroism Spectroscopy with a Classical Polarizable Force Field : Alanine in the Gas and Condensed Phases

enthalten in: Chemphyschem : a European journal of chemical physics and physical chemistry | 2024

von Bowles, J. | Jähnigen, S. | Agostini, F. | +4

4

A Portrait of the Chromophore as a Young System-Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives

enthalten in: Molecules (Basel, Switzerland) | 2024

von Losantos, R. | Prampolini, G. | Monari, A.

5

Adsorption of Ciprofloxacin on Clay Minerals in Argentinian Santa Rosa-Corrientes Soils

enthalten in: Molecules (Basel, Switzerland) | 2024

von Jorge, N. | Garrafa, M. | Romero, J. | +6

6

Effect of Force Field Resolution on Membrane Mechanical Response and Mechanoporation Damage under Deformation Simulations

enthalten in: Molecular biotechnology | 2024

von Vo, A. | Murphy, M. | Phan, P. | +2

7

Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods

enthalten in: Journal of molecular graphics & modelling | 2024

von Srivastava, D. | Saha, B. | Patra, N.

8

Synthesis, NMR kinetics and dynamic structure of a 17-mer heptaloop RNA hairpin carrying a 3-N-methyluridine nucleotide residue in the loop region

enthalten in: Journal of biomolecular structure & dynamics | 2024

von Andac, C. | Hornemann, U. | Noyanalpan, N. | +1

9

Design single-stranded DNA aptamer of cluster of differentiation 47 protein by stochastic tunnelling-basin hopping-discrete molecular dynamics method

enthalten in: Journal of biomolecular structure & dynamics | 2024

von Yang, H. | Ju, S. | Hsieh, Y. | +1

10

The emergence of machine learning force fields in drug design

enthalten in: Medicinal research reviews | 2024

von Chen, M. | Jiang, X. | Zhang, L. | +5

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