B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication

Comparative Assessment of Different RNA Tetranucleotides from the DFT-D3 and Force Field Perspective

(2016) Rafał Szabla et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reprogramming the assembly of unmodified DNA with a small molecule

(2016) Nicole Avakyan et al.   Nature Chemistry

The role of alkali metal cations in the stabilization of guanine quadruplexes: why K+ is the best

(2016) F. Zaccaria et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unusual Base-Pairing Interactions in Monomer–Template Complexes

(2016) Wen Zhang et al.   ACS Central Science

Designing a New Class of Bases for Nucleic Acid Quadruplexes and Quadruplex-Active Ligands

(2015) Sophia Bazzi et al.   CHEMISTRY-A EUROPEAN JOURNAL

Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit

(2015) Holger Kruse et al.   Journal of Chemical Theory and Computation

Spectral evidence for hydrated salts in recurring slope lineae on Mars

(2015) Lujendra Ojha et al.   Nature Geoscience

Transient liquid water and water activity at Gale crater on Mars

(2015) F. Javier Martín-Torres et al.   Nature Geoscience

Ammonia Affects Astroglial Proliferation in Culture

(2015) Guillermo Bodega et al.   PLoS One

Astrobiology and the Possibility of Life on Earth and Elsewhere…

(2015) Hervé Cottin et al.   SPACE SCIENCE REVIEWS

The activation strain model and molecular orbital theory: understanding and designing chemical reactions

(2014) Israel Fernández et al.   CHEMICAL SOCIETY REVIEWS

QM Computations on Complete Nucleic Acids Building Blocks: Analysis of the Sarcin–Ricin RNA Motif Using DFT-D3, HF-3c, PM6-D3H, and MM Approaches

(2014) Holger Kruse et al.   Journal of Chemical Theory and Computation

B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

(2014) Jordi Poater et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Relative Stability of Different DNA Guanine Quadruplex Stem Topologies Derived Using Large-Scale Quantum-Chemical Computations

(2013) Jiří Šponer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Exploring the limits of nucleobase expansion: computational design of naphthohomologated (xx-) purines and comparison to the natural and xDNA purines

(2013) Purshotam Sharma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X study

(2013) Tetiana A. Zubatiuk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Dynamics Simulations of Double-Stranded DNA in an Explicit Solvent Model with the Zero-Dipole Summation Method

(2013) Takamasa Arakawa et al.   PLoS One

Remote life-detection criteria, habitable zone boundaries, and the frequency of Earth-like planets around M and late K stars

(2013) J. F. Kasting et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Martian Fluvial Conglomerates at Gale Crater

(2013) R. M. E. Williams et al.   SCIENCE

Glycosidic Bond Cleavage in Deoxynucleotides: Effects of Solvent and the DNA Phosphate Backbone in the Computational Model

(2012) Stefan A. P. Lenz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The DNA and RNA sugar–phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies

(2012) Jiří Šponer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

yDNA versus yyDNA pyrimidines: computational analysis of the effects of unidirectional ring expansion on the preferred sugar–base orientation, hydrogen-bonding interactions and stacking abilities

(2012) Purshotam Sharma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solvent effects on hydrogen bonds in Watson–Crick, mismatched, and modified DNA base pairs

(2012) Jordi Poater et al.   Computational and Theoretical Chemistry

Frontiers in Molecular Dynamics Simulations of DNA

(2011) Alberto Pérez et al.   ACCOUNTS OF CHEMICAL RESEARCH

Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

(2011) Jordi Poater et al.   CHEMICAL COMMUNICATIONS

Diversity in transcripts and translational pattern of stress proteins in marine extremophiles

(2011) I. V. Ambily Nath et al.   EXTREMOPHILES

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

On the role of Hoogsteen:Hoogsteen interactions in RNA: Ab initio investigations of structures and energies

(2010) P. Sharma et al.   RNA

Trans Hoogsteen/Sugar Edge Base Pairing in RNA. Structures, Energies, and Stabilities from Quantum Chemical Calculations

(2009) Arnošt Mládek et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Possible Origin and Persistence of Life on Enceladus and Detection of Biomarkers in the Plume

(2008) Christopher P. McKay et al.   ASTROBIOLOGY

Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

(2008) Daniel H. Ess et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Transition States of Strain-Promoted Metal-Free Click Chemistry:  1,3-Dipolar Cycloadditions of Phenyl Azide and Cyclooctynes

(2008) Daniel H. Ess et al.   ORGANIC LETTERS