1- In silico drug derivatives for KRAS-G12D: free-energy surfaces in aqueous solution by well-tempered metadynamics simulations
Hu, Z.; Marti, J.
Molecular physics (2024)

2- Isomer-sourced structure iteration methods for in silico development of inhibitors: Inducing GTP-bound NRAS-Q61 oncogenic mutations to an “off-like” state
Hu, Z.; Marti, J.
Computational and Structural Biotechnology Journal (2024)

3- Predicting the conformational variability of oncogenic GTP-bound G12D mutated KRas-4B proteins at zwitterionic model cell membranes
Lu, Huixia; Marti, J.
Nanoscale 14 3148-3158 (2022)

4- In silico drug design of benzothiadiazine derivatives interacting with phospholipid cell membranes
Hu, Zheyao; Marti, J.
Membranes 12 331 (2022)

5- Modeling and simulation of lipid membranes
Marti, J.; Calero, C.
Membranes 12 549 (2022)

6- Structure of benzothiadiazine at zwitterionic phospholipid cell membranes
Hu, Zheyao; Marti, J. and Lu, Huixia
Journal of Chemical Physics 155 154303 (2021)

7- Microscopic interactions of melatonin, serotonin and tryptophan with zwitterionic phospholipid membranes
Marti, J. and Lu, Huixia
International Journal of Molecular Sciences 22 2842 (2021)

8- Influence of cholesterol on the orientation of the farnesylated GTP-bound KRas-4B binding with anionic model membranes
Lu, Huixia and Marti, J.
Membranes 10 364 (2020)

9- Long-lasting salt bridges provide the anchoring mechanism of oncogenic kirsten rat sarcoma proteins at cell membranes
Lu, Huixia ; Marti, J.
Journal of Physical Chemistry Letters 11 9938-9945 (2020)

10- Influence of cholesterol on the orientation of the farnesylated GTP-bound KRas-4B binding with anionic model membranes
Lu, Huixia ; Marti, J.
Membranes 10 364 (2020)

11- Cellular absorption of small molecules: free energy landscapes of melatonin binding at phospholipid membranes
Lu, Huixia ; Marti, J.
Scientific Reports 10 9235 (2020)

12- Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes
Lu, Huixia ; Marti, J.
PloS one 14 e0224624 (2019)

13- Binding free energies of small-molecules in phospholipid membranes: aminoacids, serotonin and melatonin
Lu, Huixia ; Marti, J.
Chemical Physics Letters 712 190-195 (2018)

14- Effects of cholesterol on the binding of the precursor neurotransmitter tryptophan to zwitterionic membranes
Lu, Huixia ; Marti, J.
Journal of Chemical Physics 149 164906 (2018)

15- Free-energy surfaces of ionic adsorption in cholesterol-free and cholesterol-rich phospholipid membranes
Marti, J.
Molecular Simulation 44 1136-1146 (2017)

16- Molecular dynamics of di-palmitoyl-phosphatidyl-choline biomembranes in ionic solution: adsorption of the precursor neurotransmitter tryptophan
Marti, J. ; Lu, Huixia
Procedia Computer Science 108 1242-1250 (2017)

17- Free energy landscapes of sodium ions bound to DMPC–cholesterol membrane surfaces at infinite dilution
Yang, J. ; Bonomi, M. ; Calero, C. ; Marti, J.
Physical Chemistry Chemical Physics 18 9036-9041 (2016)

18- Pair interactions among ternary DPPC/POPC/cholesterol mixtures in liquid-ordered and liquid-disordered phases
Yang, J. ; Marti, J. ; Calero, C.
Soft Matter 12 4557-4561 (2016)

19- Specific ion binding at phospholipid membrane surfaces
Marti, J. ; Calero, C. ; Bonomi, M. ; Yang, J.
Journal of Chemical Theory and Computation 11 4495-4499 (2015)

20- Diffusion and spectroscopy of water and lipids in fully hydrated dimyristoylphosphatidylcholine bilayer membranes
Yang, J. ; Calero, C. ; Marti, J.
Journal of Chemical Physics 140 104901 (2014)

21- Transition path sampling study of flip-flop transitions in model lipid bilayer membranes
Marti, J. ; Csajka, F.
Physical Review E 69 061918 (2004)

22- A molecular dynamics transition path sampling study of model lipid bilayer membranes in aqueous environments
Marti, J.
Journal of Physics: Condensed Matter 16 5669-5678 (2004)

23- Flip-flop dynamics in a model lipid bilayer membrane
Marti, J. ; Csajka, F.
Europhysics Letters 61 409-414 (2003)