Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

(2016) Wei Fang et al.   Journal of Physical Chemistry Letters

Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures

(2016) Dorothea Pinotsi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The anticancer agent ellipticine binds to glycosaminoglycans at mildly acidic pH characteristic of the extracellular matrix of tumor tissues

(2016) Ferenc Zsila   RSC Advances

Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine

(2015) Yu Kay Law et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects

(2015) Mariana Rossi et al.   Journal of Physical Chemistry Letters

Short Hydrogen Bonds and Proton Delocalization in Green Fluorescent Protein (GFP)

(2015) Luke M. Oltrogge et al.   ACS Central Science

Cooperative Interplay of van der Waals Forces and Quantum Nuclear Effects on Adsorption: H at Graphene and at Coronene

(2014) Erlend R. M. Davidson et al.   ACS Nano

Ellipticines as DNA-Targeted Chemotherapeutics

(2014) Marie Stiborova et al.   CURRENT MEDICINAL CHEMISTRY

Effect of quantum nuclear motion on hydrogen bonding

(2014) Ross H. McKenzie et al.   JOURNAL OF CHEMICAL PHYSICS

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

(2014) Federico Giberti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Excited state proton transfer dynamics of an eminent anticancer drug, ellipticine, in octyl glucoside micelle

(2014) Krishna Gavvala et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

(2014) Lu Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Prototropical and Photophysical Properties of Ellipticine inside the Nanocavities of Molecular Containers

(2013) Krishna Gavvala et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

(2013) Christine M. Isborn et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Loading of an anti-cancer drug onto graphene oxide and subsequent release to DNA/RNA: a direct optical detection

(2013) Raj Kumar Koninti et al.   Nanoscale

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Infrared spectra and ultraviolet-tunable laser induced photochemistry of matrix-isolated phenol and phenol-d5

(2012) Barbara Michela Giuliano et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

(2012) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Dual Fluorescence of Ellipticine: Excited State Proton Transfer from Solvent versus Solvent Mediated Intramolecular Proton Transfer

(2011) Sanghamitra Banerjee et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Assessment of the accuracy of long-range corrected functionals for describing the electronic and optical properties of silver clusters

(2010) Daniel W. Silverstein et al.   JOURNAL OF CHEMICAL PHYSICS

Continuous surface charge polarizable continuum models of solvation. I. General formalism

(2010) Giovanni Scalmani et al.   JOURNAL OF CHEMICAL PHYSICS

Colored-Noise Thermostats à la Carte

(2010) Michele Ceriotti et al.   Journal of Chemical Theory and Computation

The UV absorption of nucleobases: semi-classical ab initio spectra simulations

(2010) Mario Barbatti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Can short-range hybrids describe long-range-dependent properties?

(2009) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?

(2009) Claudia Filippi et al.   Journal of Chemical Theory and Computation

Nuclear Quantum Effects in Solids Using a Colored-Noise Thermostat

(2009) Michele Ceriotti et al.   PHYSICAL REVIEW LETTERS

Self-Assembling Peptide as a Potential Carrier for Hydrophobic Anticancer Drug Ellipticine: Complexation, Release and In Vitro Delivery

(2008) Shan Yu Fung et al.   ADVANCED FUNCTIONAL MATERIALS