Quantum refinement of DNA X-ray structures

Grant number: DE140100550 | Funding period: 2014 - 2017

Completed

Abstract

DNA carries the genetic map of life and refinement of its x-ray structures is a key tool to understand its functions. Standard refinement, however, relies strongly on empirical geometry constraints, and it is known that these can induce unphysical features. Quantum mechanical (QM) methods have now evolved to a level that offers an intriguing way out of this dilemma. In this project, state-of-the-art QM methods will be applied to DNA x-ray structures, and a unique quantum refinement scheme will be developed. Such a scheme will provide crystallographers with a new tool to determine DNA structures with greater accuracy and it will offer benefits to many areas of the life sciences that depend on..

View full description

Related publications (20)

Scholarly works icon

Solution-Processable, Solid State Donor-Acceptor Materials for Singlet Fission

Saghar Masoomi-Godarzi, Maning Liu, Yasuhiro Tachibana, Lars Goerigk, Kenneth P Ghiggino, Trevor A Smith, David J Jones

2018-10-25

Scholarly works icon

A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions

Asim Najibi, Lars Goerigk

2018-06-28

Scholarly works icon

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

Lars Goerigk, Andreas Hansen, Christoph Bauer, Stephan Ehrlich, Asim Najibi, Stefan Grimme

2017-12-28

We present the GMTKN55 benchmark database for general main group thermochemistry, kinetics and noncovalent interactions. Compared ..

Scholarly works icon

Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime

Amani Alhifthi, Benjamin L Harris, Lars Goerigk, Jonathan M White, Spencer J Williams

2017-12-21

Scholarly works icon

Highly Fluorescent Pyridinium Betaines for Light Harvesting

Jingjing Xu, Bolong Zhang, Marina Jansen, Lars Goerigk, Wallace WH Wong, Chris Ritchie

2017-10-23

Scholarly works icon

Hoch fluoreszierende Pyridiniumbetaine für die Lichtsammlung

Jingjing Xu, Bolong Zhang, Marina Jansen, Lars Goerigk, Wallace WH Wong, Chris Ritchie

2017-10-23

Scholarly works icon

Time-dependent double-hybrid density functionals with spin-component and spin-opposite scaling

Tobias Schwabe, Lars Goerigk

2017-09-12

For the first time, we combine time-dependent double-hybrid density functional approximations (TD-DHDFAs) for the calculation of e..

Scholarly works icon

Nichtwässrige mikrowellengestützte Synthesen von Deca- und Hexamolybdovanadaten

Samuel Spillane, Rupali Sharma, Athanasios Zavras, Roger Mulder, C André Ohlin, Lars Goerigk, Richard AJ O'Hair, Chris Ritchie

2017-07-10

Scholarly works icon

Non-Aqueous Microwave-Assisted Syntheses of Deca- and Hexa-Molybdovanadates

Samuel Spillane, Rupali Sharma, Athanasios Zavras, Roger Mulder, C Andre Ohlin, Lars Goerigk, Richard AJ O'Hair, Chris Ritchie

2017-07-10

We report a new approach for the synthesis of heterohexa‐ and heterodecametalates via the use of non‐aqueous, microwave‐assisted r..

Scholarly works icon

A Comprehensive Overview of the DFT-D3 London-Dispersion Correction

Lars Goerigk

2017-01-01

Scholarly works icon

The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?

Lars Goerigk, Rahul Sharma

2016-12-01

Scholarly works icon

From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs

Jeffrey R Reimers, Dwi Panduwinata, Johan Visser, Yiing Chin, Chunguang Tang, Lars Goerigk, Michael J Ford, Maxine Baker, Tze Jing Sum, Michiel JJ Coenen, Bas LM Hendriksen, Johannes AAW Elemans, Noel S Hush, Maxwell J Crossley

2016-01-28

Scholarly works icon

On the Inclusion of Post-MP2 Contributions to Double-Hybrid Density Functionals

Bun Chan, Lars Goerigk, Leo Radom

2016-01-15

Scholarly works icon

Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism

JR Reimers, MJ Ford, L GOERIGK

2015-11-11

The recent advent of dispersion-corrected density-functional theory (DFT) methods allows for quantitative modelling of molecular s..

Scholarly works icon

A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

Jeffrey R Reimers, Dwi Panduwinata, Johan Visser, Yiing Chin, Chunguang Tang, Lars Goerigk, Michael J Ford, Maxine Sintic, Tze-Jing Sum, Michiel JJ Coenen, Bas LM Hendriksen, Johannes AAW Elemans, Noel S Hush, Maxwell J Crossley

2015-11-10

Scholarly works icon

Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

Lars Goerigk

2015-10-01

Scholarly works icon

A Heteroaromatically Functionalized Hexamolybdate

MR Healey, SP Best, L GOERIGK, C Ritchie

2015-05-08

A new heteroaromatic thiophene containing organoimido functionalized hexamolybdate has been synthesized and characterized in both ..

Scholarly works icon

Accurate Reaction Barrier Heights of Pericyclic Reactions: Surprisingly Large Deviations for the CBS-QB3 Composite Method and Their Consequences in DFT Benchmark Studies

Amir Karton, Lars Goerigk

2015-04-05

Scholarly works icon

Photoisomerization action spectroscopy: flicking the protonated merocyanine-spiropyran switch in the gas phase

Peter B Markworth, Brian D Adamson, Neville JA Coughlan, Lars Goerigk, Evan J Bieske

2015-01-01

Scholarly works icon

Recommending Hartree-Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures

Lars Goerigk, Charles A Collyer, Jeffrey R Reimers

2014-12-18

Researchers