Detalhe da pesquisa
1.
Design principles of PI(4,5)P2 clustering under protein-free conditions: Specific cation effects and calcium-potassium synergy.
Proc Natl Acad Sci U S A
; 119(22): e2202647119, 2022 05 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-35605121
2.
Surface viscosities of lipid bilayers determined from equilibrium molecular dynamics simulations.
Biophys J
; 122(6): 1094-1104, 2023 03 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-36739477
3.
Molecular Dynamics Simulations of Membrane Permeability.
Chem Rev
; 119(9): 5954-5997, 2019 05 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-30747524
4.
Membrane permeability of small molecules from unbiased molecular dynamics simulations.
J Chem Phys
; 153(12): 124107, 2020 Sep 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33003739
5.
CHARMM all-atom additive force field for sphingomyelin: elucidation of hydrogen bonding and of positive curvature.
Biophys J
; 107(1): 134-45, 2014 Jul 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-24988348
6.
Determination of biomembrane bending moduli in fully atomistic simulations.
J Am Chem Soc
; 136(39): 13582-5, 2014 Oct 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-25202918
7.
High-resolution structures and orientations of antimicrobial peptides piscidin 1 and piscidin 3 in fluid bilayers reveal tilting, kinking, and bilayer immersion.
J Am Chem Soc
; 136(9): 3491-504, 2014 Mar 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-24410116
8.
CHARMM-GUI Membrane Builder toward realistic biological membrane simulations.
J Comput Chem
; 35(27): 1997-2004, 2014 Oct 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25130509
9.
Ion-Induced PIP2 Clustering with Martini3: Modification of Phosphate-Ion Interactions and Comparison with CHARMM36.
J Phys Chem B
; 128(9): 2134-2143, 2024 Mar 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-38393820
10.
Prediction, refinement, and persistency of transmembrane helix dimers in lipid bilayers using implicit and explicit solvent/lipid representations: microsecond molecular dynamics simulations of ErbB1/B2 and EphA1.
Proteins
; 81(3): 365-76, 2013 Mar.
Artigo
em Inglês
| MEDLINE | ID: mdl-23042146
11.
Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids.
J Chem Theory Comput
; 19(9): 2590-2605, 2023 May 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37071552
12.
Development of CHARMM Additive Potential Energy Parameters for α-Methyl Amino Acids.
J Phys Chem B
; 125(42): 11687-11696, 2021 10 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34652160
13.
CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids.
J Chem Theory Comput
; 17(3): 1581-1595, 2021 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33620194
14.
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion.
J Chem Theory Comput
; 17(3): 1562-1580, 2021 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33620214
15.
Molecular Structure of Sphingomyelin in Fluid Phase Bilayers Determined by the Joint Analysis of Small-Angle Neutron and X-ray Scattering Data.
J Phys Chem B
; 124(25): 5186-5200, 2020 06 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-32468822
16.
Molecular dynamics simulations of PIP2 and PIP3 in lipid bilayers: determination of ring orientation, and the effects of surface roughness on a Poisson-Boltzmann description.
Biophys J
; 97(1): 155-63, 2009 Jul 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-19580753
17.
Comparison of the extended isotropic periodic sum and particle mesh Ewald methods for simulations of lipid bilayers and monolayers.
J Phys Chem B
; 113(17): 5855-62, 2009 Apr 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-19351117
18.
Permeability of membranes in the liquid ordered and liquid disordered phases.
Nat Commun
; 10(1): 5616, 2019 12 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-31819053
19.
Revisiting Volumes of Lipid Components in Bilayers.
J Phys Chem B
; 123(12): 2697-2709, 2019 03 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30836006
20.
Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects.
J Chem Theory Comput
; 15(6): 3854-3867, 2019 Jun 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-31002505