Antoine MARION
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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
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
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
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
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
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
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
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
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
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
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
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
Simple tyrosine derivatives act as low molecular weight organogelators
G Aykent, C Zeytun, A Marion, S Ízšubukšu
Scientific reports 9 (1), 1-8, 2019
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
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
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
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
Molecular dynamics using a semiempirical quantum force field: development and applications to systems of biological interest
UniversitÚ de Lorraine, 2014
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
Molecular modelling reveals eight novel druggable binding sites in SARS-CoV-2's spike protein
Ţ U­ur, A Marion
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