Detalhe da pesquisa
1.
PyThinFilm: Automated Molecular Dynamics Simulation Protocols for the Generation of Thin Film Morphologies.
J Chem Inf Model
; 63(1): 2-8, 2023 01 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-36539938
2.
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules.
J Comput Aided Mol Des
; 37(8): 357-371, 2023 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-37310542
3.
Understanding the Effect of pH on the Solubility and Aggregation Extent of Humic Acid in Solution by Combining Simulation and the Experiment.
Environ Sci Technol
; 56(2): 917-927, 2022 01 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34981918
4.
Understanding the performance differences between solution and vacuum deposited OLEDs: A computational approach.
J Chem Phys
; 156(21): 214703, 2022 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-35676133
5.
On the Effect of the Various Assumptions and Approximations used in Molecular Simulations on the Properties of Bio-Molecular Systems: Overview and Perspective on Issues.
Chemphyschem
; 22(3): 264-282, 2021 02 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-33377305
6.
Unraveling exciton processes in Ir(ppy)3:CBP OLED films upon photoexcitation.
J Chem Phys
; 154(16): 164101, 2021 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33940818
7.
Understanding the Activated Form of a Class-I Fusion Protein: Modeling the Interaction of the Ebola Virus Glycoprotein 2 with a Lipid Bilayer.
Biochemistry
; 59(41): 4051-4058, 2020 10 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-32960042
8.
Probing the Pharmacological Binding Sites of P-Glycoprotein Using Umbrella Sampling Simulations.
J Chem Inf Model
; 59(5): 2287-2298, 2019 05 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30540465
9.
Response of microbial membranes to butanol: interdigitation vs. disorder.
Phys Chem Chem Phys
; 21(22): 11903-11915, 2019 Jun 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-31125035
10.
The CC domain structure from the wheat stem rust resistance protein Sr33 challenges paradigms for dimerization in plant NLR proteins.
Proc Natl Acad Sci U S A
; 113(45): 12856-12861, 2016 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-27791121
11.
A potential new, stable state of the E-cadherin strand-swapped dimer in solution.
Eur Biophys J
; 47(1): 59-67, 2018 Jan.
Artigo
em Inglês
| MEDLINE | ID: mdl-28620741
12.
Effect of Binding on Enantioselectivity of Epoxide Hydrolase.
J Chem Inf Model
; 58(3): 630-640, 2018 03 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29424533
13.
The Molecular Origin of Anisotropic Emission in an Organic Light-Emitting Diode.
Nano Lett
; 17(10): 6464-6468, 2017 10 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-28891653
14.
Validation of Molecular Simulation: An Overview of Issues.
Angew Chem Int Ed Engl
; 57(4): 884-902, 2018 01 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-28682472
15.
Do All X-ray Structures of Protein-Ligand Complexes Represent Functional States? EPOR, a Case Study.
Biophys J
; 112(4): 595-604, 2017 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28256220
16.
Interaction of Tarantula Venom Peptide ProTx-II with Lipid Membranes Is a Prerequisite for Its Inhibition of Human Voltage-gated Sodium Channel NaV1.7.
J Biol Chem
; 291(33): 17049-65, 2016 08 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-27311819
17.
Validating lipid force fields against experimental data: Progress, challenges and perspectives.
Biochim Biophys Acta
; 1858(7 Pt B): 1556-65, 2016 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-26850737
18.
Understanding the accumulation of P-glycoprotein substrates within cells: The effect of cholesterol on membrane partitioning.
Biochim Biophys Acta
; 1858(4): 776-82, 2016 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-26724201
19.
Membrane-binding properties of gating modifier and pore-blocking toxins: Membrane interaction is not a prerequisite for modification of channel gating.
Biochim Biophys Acta
; 1858(4): 872-82, 2016 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-26850736
20.
Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light-Emitting Diode Films.
Angew Chem Int Ed Engl
; 56(29): 8402-8406, 2017 07 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-28170127