Antoine MARION
Title
Cited by
Cited by
Year
Rationalization of the pKa Values of Alcohols and Thiols Using Atomic Charge Descriptors and Its Application to the Prediction of Amino Acid pKa’s
I Ugur, A Marion, S Parant, JH Jensen, G Monard
Journal of chemical information and modeling 54 (8), 2200-2213, 2014
542014
The low spin-high spin equilibrium in the S2-state of the water oxidizing enzyme
A Boussac, I Ugur, A Marion, M Sugiura, VRI Kaila, AW Rutherford
Biochimica et Biophysica Acta (BBA)-Bioenergetics 1859 (5), 342-356, 2018
462018
Water interactions with hydrophobic groups: assessment and recalibration of semiempirical molecular orbital methods
A Marion, G Monard, MF Ruiz-Lˇpez, F Ingrosso
The Journal of chemical physics 141 (3), 07B615_1, 2014
162014
Cyclization of RGD Peptides by Suzuki–Miyaura Cross-Coupling
I Kemker, C Schnepel, DC Schröder, A Marion, N Sewald
Journal of medicinal chemistry 62 (16), 7417-7430, 2019
152019
Gliotoxin biosynthesis: structure, mechanism, and metal promiscuity of carboxypeptidase GliJ
A Marion, M Groll, DH Scharf, K Scherlach, M Glaser, H Sievers, ...
ACS chemical biology 12 (7), 1874-1882, 2017
142017
Why does Asn71 deamidate faster than Asn15 in the enzyme triosephosphate isomerase? Answers from microsecond molecular dynamics simulation and QM/MM free energy calculations
I Ugur, A Marion, V Aviyente, G Monard
Biochemistry 54 (6), 1429-1439, 2015
112015
1, 5‐Disubstituted 1, 2, 3‐Triazole‐Containing Peptidotriazolamers: Design Principles for a Class of Versatile Peptidomimetics
O Kracker, J Gˇra, J Krzciuk‐Gula, A Marion, B Neumann, HG Stammler, ...
Chemistry–A European Journal 24 (4), 953-961, 2018
102018
Actin stabilizing compounds show specific biological effects due to their binding mode
S Wang, AH Crevenna, I Ugur, A Marion, I Antes, U Kazmaier, M Hoyer, ...
Scientific reports 9 (1), 1-17, 2019
92019
1, 4-Disubstituted 1H-1, 2, 3-Triazole containing peptidotriazolamers: a new class of peptidomimetics with interesting foldamer properties
DC Schr÷der, O Kracker, T Fr÷hr, J Gˇra, M Jewginski, A Nie▀, I Antes, ...
Frontiers in chemistry 7, 155, 2019
82019
DynaDom: structure-based prediction of T cell receptor inter-domain and T cell receptor-peptide-MHC (class I) association angles
T Hoffmann, A Marion, I Antes
BMC structural biology 17 (1), 1-19, 2018
82018
Amber-Compatible Parametrization Procedure for Peptide-like Compounds: Application to 1, 4-and 1, 5-Substituted Triazole-Based Peptidomimetics
A Marion, J Gora, O Kracker, T Fröhr, R Latajka, N Sewald, I Antes
Journal of chemical information and modeling 58 (1), 90-110, 2018
72018
Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock
I Ugur, M Schroft, A Marion, M Glaser, I Antes
Journal of molecular modeling 25 (7), 1-13, 2019
62019
Simple tyrosine derivatives act as low molecular weight organogelators
G Aykent, C Zeytun, A Marion, S Ízšubukšu
Scientific reports 9 (1), 1-8, 2019
52019
Ca2+ binding induced sequential allosteric activation of sortase A: An example for ion-triggered conformational selection
I Ugur, M Schatte, A Marion, M Glaser, M Boenitz-Dulat, I Antes
PloS one 13 (10), e0205057, 2018
52018
Activity of Topotecan toward the DNA/topoisomerase I complex: a theoretical rationalization
SK Bali, A Marion, I Ugur, AK Dikmenli, S Catak, V Aviyente
Biochemistry 57 (9), 1542-1551, 2018
52018
Accurate Prediction of Protein-Ligand Binding by Combined Molecular Dynamics-Based Docking and QM/MM Methods
I Antes, A Marion, C Zheng, O Melse
Biophysical Journal 114 (3), 42a, 2018
22018
Semi-Empirical Born–Oppenheimer Molecular Dynamics (SEBOMD) within the Amber Biomolecular Package
A Marion, H Gokcan, G Monard
Journal of chemical information and modeling 59 (1), 206-214, 2018
12018
Molecular dynamics using a semiempirical quantum force field: development and applications to systems of biological interest
A MARION
UniversitÚ de Lorraine, 2014
12014
Tuning the Biological Activity of RGD Peptides with Halotryptophans
I Kemker, DC Schröder, RC Feiner, KM Müller, A Marion, N Sewald
Journal of Medicinal Chemistry, 2020
2020
Molecular modelling reveals eight novel druggable binding sites in SARS-CoV-2's spike protein
Ţ U­ur, A Marion
2020
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Articles 1–20