Publications by Pablo Campomanes Ramos

An Atomistic Look into Bio-inspired Nanoparticles and their Molecular Interactions with Cells

Francesco Stellacci, Alke Fink, Pablo Campomanes Ramos, Stefano Vanni

Nanoparticles (NPs) have sizes that approach those of pathogens and they can interact with the membranes of eukaryotic cells in an analogous fashion. Typically, NPs are taken up by the cell via the plasma membrane by receptor-mediated processes and subsequ ...

SWISS CHEMICAL SOC2019

Molecular Simulations Integrated with Experiments Unravel the Key Factors of Lipid Selection in Fatty Acid Amide Hydrolase and Suggest A General Mechanism of Lipid-Processing in the Parent Enzymes

Ursula Röthlisberger, Pablo Campomanes Ramos, Andrea Cavalli, Giulia Palermo

Cell Press2016

Anandamide Hydrolysis in FAAH Reveals a Dual Strategy for Efficient Enzyme-Assisted Amide Bond Cleavage via Nitrogen Inversion

Ursula Röthlisberger, Pablo Campomanes Ramos, Andrea Cavalli, Giulia Palermo

Herein, we combined classical molecular dynamics (MD) and quantum mechanical/molecular mechanics (QM/MM) simulations to unravel the whole catalytic cycle of fatty acid amide hydrolase (FAAH) in complex with anandamide, the main neurotransmitters involved i ...

2015

Keys to Lipid Selection in Fatty Acid Amide Hydrolase Catalysis: Structural Flexibility, Gating Residues and Multiple Binding Pockets

Ursula Röthlisberger, Pablo Campomanes Ramos, Andrea Cavalli, Giulia Palermo

The fatty acid amide hydrolase (FAAH) regulates the endocannabinoid system cleaving primarily the lipid messenger anandamide. FAAH has been well characterized over the years and, importantly, it represents a promising drug target to treat several diseases, ...

2015

The Molecular Mechanism of the Catalase-like Activity in Horseradish Peroxidase

Ursula Röthlisberger, Pablo Campomanes Ramos

Horseradish peroxidase (HRP) is one of the most relevant peroxidase enzymes, used extensively in immunochemistry and biocatalysis applications. Unlike the closely related catalase enzymes, it exhibits a low activity to disproportionate hydrogen peroxide (H ...

2015

Origin of the Spectral Shifts among the Early Intermediates of the Rhodopsin Photocycle

Ursula Röthlisberger, Ivano Tavernelli, Pablo Campomanes Ramos, Marilisa Neri, Stefano Vanni, Bruno Araujo Cautiero Horta

A combined strategy based on the computation of absorption energies, using the ZINDO/S semiempirical method, for a statistically relevant number of thermally sampled configurations extracted from QM/MM trajectories is used to establish a one-to-one corresp ...

2014

Generalized QM/MM Force Matching Approach Applied to the 11-cis Protonated Schiff Base Chromophore of Rhodopsin

Ursula Röthlisberger, Ivano Tavernelli, Pablo Campomanes Ramos, Manuel Dömer

We extended a previously developed force matching approach to systems with covalent QM/MM boundaries and describe its user-friendly implementation in the publicly available software package CPMD. We applied this approach to the challenging case of the reti ...

2014

Molecular dynamics and mutagenesis studies indicate structural flexibility as a key factor for substrate specificity in FAAH catalysis

Ursula Röthlisberger, Pablo Campomanes Ramos, Andrea Cavalli, Giulia Palermo

Amer Chemical Soc2014

Ligand substitutions between ruthenium-cymene compounds can control protein versus DNA targeting and anticancer activity

Paul Joseph Dyson, Ursula Röthlisberger, Wee Han Ang, Alexey Nazarov, Pablo Campomanes Ramos, Catherine Marie Amélie Clavel, Michael Groessl

Ruthenium compounds have become promising alternatives to platinum drugs by displaying specific activities against different cancers and favourable toxicity and clearance properties. Nonetheless, their molecular targeting and mechanism of action are poorly ...

Nature Research2014

Lessons from Nature: Computational Design of Biomimetic Compounds and Processes

Ursula Röthlisberger, Pablo Campomanes Ramos, Elizabeth Claire Brunk, Negar Ashari Astani, Esra Bozkurt, Marta Andreia Da Silva Perez, Nicholas John Browning

Through millions of years of evolution, Nature has accomplished the development of highly efficient and sustainable processes and the idea to understand and copy natural strategies is therefore very appealing. However, in spite of intense experimental and ...

2014