Detalhe da pesquisa
1.
Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism.
Cell
; 179(5): 1098-1111.e23, 2019 11 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31730852
2.
Fast prediction of antibiotic permeability through membrane channels using Brownian dynamics.
Biophys J
; 122(14): 2996-3007, 2023 07 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-36992560
3.
Recent progress in atomistic modeling of light-harvesting complexes: a mini review.
Photosynth Res
; 156(1): 147-162, 2023 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-36207489
4.
Conformational Dynamics of Loop L3 in OmpF: Implications toward Antibiotic Translocation and Voltage Gating.
J Chem Inf Model
; 63(3): 910-927, 2023 02 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36525563
5.
How to Enter a Bacterium: Bacterial Porins and the Permeation of Antibiotics.
Chem Rev
; 121(9): 5158-5192, 2021 05 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-33724823
6.
Correction: Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.
Phys Chem Chem Phys
; 25(33): 22535-22537, 2023 Aug 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-37278527
7.
Structural basis for nutrient acquisition by dominant members of the human gut microbiota.
Nature
; 541(7637): 407-411, 2017 01 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-28077872
8.
Machine-learned correction to ensemble-averaged wave packet dynamics.
J Chem Phys
; 159(9)2023 Sep 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-37671967
9.
Identification of Single Amino Acid Chiral and Positional Isomers Using an Electrostatically Asymmetric Nanopore.
J Am Chem Soc
; 144(33): 15072-15078, 2022 08 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35953064
10.
Spectral densities and absorption spectra of the core antenna complex CP43 from photosystem II.
J Chem Phys
; 156(21): 215101, 2022 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35676138
11.
Coherent and incoherent contributions to molecular electron transport.
J Chem Phys
; 156(9): 094302, 2022 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35259899
12.
Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II.
Phys Chem Chem Phys
; 23(12): 7407-7417, 2021 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33876100
13.
Time-dependent atomistic simulations of the CP29 light-harvesting complex.
J Chem Phys
; 155(5): 055103, 2021 Aug 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-34364345
14.
Large-Peptide Permeation Through a Membrane Channel: Understanding Protamine Translocation Through CymA from Klebsiella Oxytoca*.
Angew Chem Int Ed Engl
; 60(15): 8089-8094, 2021 04 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-33580541
15.
Computational Modeling of Ion Transport in Bulk and through a Nanopore Using the Drude Polarizable Force Field.
J Chem Inf Model
; 60(6): 3188-3203, 2020 06 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-32479082
16.
Flexible Fitting of Small Molecules into Electron Microscopy Maps Using Molecular Dynamics Simulations with Neural Network Potentials.
J Chem Inf Model
; 60(5): 2591-2604, 2020 05 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-32207947
17.
Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes.
Phys Chem Chem Phys
; 22(19): 10500-10518, 2020 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31950960
18.
Fosfomycin Permeation through the Outer Membrane Porin OmpF.
Biophys J
; 116(2): 258-269, 2019 01 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-30616836
19.
Chebyshev hierarchical equations of motion for systems with arbitrary spectral densities and temperatures.
J Chem Phys
; 150(24): 244104, 2019 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-31255062
20.
Identification and characterization of smallest pore-forming protein in the cell wall of pathogenic Corynebacterium urealyticum DSM 7109.
BMC Biochem
; 19(1): 3, 2018 05 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-29743008