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Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…

Chemical Physics · Physics 2020-05-27 E. Aprà , E. J. Bylaska , W. A. de Jong , N. Govind , K. Kowalski , T. P. Straatsma , M. Valiev , H. J. J. van Dam , Y. Alexeev , J. Anchell , V. Anisimov , F. W. Aquino , R. Atta-Fynn , J. Autschbach , N. P. Bauman , J. C. Becca , D. E. Bernholdt , K. Bhaskaran-Nair , S. Bogatko , P. Borowski , J. Boschen , J. Brabec , A. Bruner , E. Cauët , Y. Chen , G. N. Chuev , C. J. Cramer , J. Daily , M. J. O. Deegan , T. H. Dunning , M. Dupuis , K. G. Dyall , G. I. Fann , S. A. Fischer , A. Fonari , H. Früuchtl , L. Gagliardi , J. Garza , N. Gawande , S. Ghosh , K. Glaesemann , A. W. Götz , J. Hammond , V. Helms , E. D. Hermes , K. Hirao , S. Hirata , M. Jacquelin , L. Jensen , B. G. Johnson , H. Jónsson , R. A. Kendall , M. Klemm , R. Kobayashi , V. Konkov , S. Krishnamoorthy , M. Krishnan , Z. Lin , R. D. Lins , R. J. Littlefield , A. J. Logsdail , K. Lopata , W. Ma , A. V. Marenich , J. Martin del Campo , D. Mejia-Rodriguez , J. E. Moore , J. M. Mullin , T. Nakajima , D. R. Nascimento , J. A. Nichols , P. J. Nichols , J. Nieplocha , A. Otero de la Roza , B. Palmer , A. Panyala , T. Pirojsirikul , B. Peng , R. Peverati , J. Pittner , L. Pollack , R. M. Richard , P. Sadayappan , G. C. Schatz , W. A. Shelton , D. W. Silverstein , D. M. A. Smith , T. A. Soares , D. Song , M. Swart , H. L. Taylor , G. S. Thomas , V. Tipparaju , D. G. Truhlar , K. Tsemekhman , T. Van Voorhis , Á. Vázquez-Mayagoitia , P. Verma , O. Villa , A. Vishnu , K. D. Vogiatzis , D. Wang , J. H. Weare , M. J. Williamson , T. L. Windus , K. Woliński , A. T. Wong , Q. Wu , C. Yang , Q. Yu , M. Zacharias , Z. Zhang , Y. Zhao , R. J. Harrison

DNA is now firmly established as a versatile and robust platform for achieving synthetic nanostructures. While the folding of single molecules into complex structures is routinely achieved through engineering basepair sequences, much less…

Soft Condensed Matter · Physics 2025-05-15 Soumen De Karmakar , Thomas Speck

Motivated by recent experiments we have studied the optical conductivity of DNA in its natural environment containing water molecules and counter ions. Our density functional theory calculations (using SIESTA) for four base pair B-DNA with…

Soft Condensed Matter · Physics 2009-11-11 A. Huebsch , R. G. Endres , D. L. Cox , R. R. P. Singh

The fluidic behavior of water at the micro/nano scale is studied by using of single DNA molecules as a model system. Stable curved DNA patterns with spans about one micron were generated by using of water flows, and observed by Atomic Force…

Biological Physics · Physics 2007-05-23 Yi Zhang , Huabing Li , Xiaoling Lei , Junhong Lv , Xiaobai Ai , Hu Jun , Shiyi Chen , Fang Haiping

In this paper we describe a new technique for the comparison of populations of DNA strands. Comparison is vital to the study of ecological systems, at both the micro and macro scales. Existing methods make use of DNA sequencing and cloning,…

Biomolecules · Quantitative Biology 2008-07-02 Dennis Shasha , Martyn Amos

Nucleic acids are highly deformable helical molecules constantly stretched, twisted and bent in their biological functioning. Single molecule experiments have shown that double stranded (ds)-RNA and standard ds-DNA have opposite…

Soft Condensed Matter · Physics 2023-06-28 Marco Zoli

In this work, shells are mathematically constructed by applying the cut and paste procedure to D-dimensional spherically symmetric geometries. The weak energy condition for the matter on the shells is briefly analyzed. The dynamical…

General Relativity and Quantum Cosmology · Physics 2012-04-10 Ernesto F. Eiroa , Claudio Simeone

Recent advances in operating and manipulating DNA have provided unique experimental possibilities in many fields of DNA research, especially in gene therapy. Researchers have deployed many techniques, experimental and theoretical, to study…

Soft Condensed Matter · Physics 2023-01-04 Arghya Maity , Neha Mathur , Petra Imhof , Navin Singh

Shell structure in the single particle spectrum of deformed harmonic oscillator potentials when a term proportional to $(\vec L)^2$ is added is analyzed for a large particle number. A scaling law which gives a dividing line between regular…

Condensed Matter · Physics 2009-10-30 W. D. Heiss , R. G. Nazmitdinov

The folding of a polypeptide is an example of the cooperative effects of the amino-acid residues. Of recent interest is how a secondary structure, such as a helix, spontaneously forms during the collapse of a peptide from an initial…

Soft Condensed Matter · Physics 2016-08-31 Josh P. Kemp , Jeff Z. Y. Chen

Nucleic acids, like DNA and RNA, are molecules that are present in any life form. Their most notable function is to encode biological information. Why then would a physicist be interested in these molecules? As we will see, DNA is an…

Biological Physics · Physics 2013-11-12 Alireza Mashaghi , Allard Katan

The vast parallelism, exceptional energy efficiency and extraordinary information inherent in DNA molecules are being explored for computing, data storage and cryptography. DNA cryptography is a emerging field of cryptography. In this paper…

Cryptography and Security · Computer Science 2011-01-14 D. Prabhu , M. Adimoolam

A reduced model, which can fold both helix and sheet structures, is proposed to study the problem of protein folding. The goal of this model is to find an unbiased effective potential that has included the effects of water and at the same…

Soft Condensed Matter · Physics 2007-05-23 Nan-yow Chen

The thermodynamical stability of DNA minicircles is investigated by means of path integral techniques. Hydrogen bonds between base pairs on complementary strands can be broken by thermal fluctuations and temporary fluctuational openings…

Soft Condensed Matter · Physics 2015-03-30 Marco Zoli

Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…

Chemical Physics · Physics 2017-02-28 Ondrej Marsalek , Thomas E. Markland

Liquid water, besides being fundamental for life on Earth, has long fascinated scientists due to several anomalies. Different hypotheses have been put forward to explain these peculiarities. The most accredited one foresees the presence in…

Numerical Analysis · Mathematics 2022-10-26 Michele Benzi , Isabella Daidone , Chiara Faccio , Laura Zanetti-Polzi

A shell-correction method is applied to nuclei far from the beta stability line and its suitability to describe effects of the particle continuum is discussed. The sensitivity of predicted locations of one- and two-particle drip lines to…

Nuclear Theory · Physics 2008-11-26 W. Nazarewicz , T. R. Werner , J. Dobaczewski

A simple DNA-based data storage scheme is demonstrated in which information is written using "addressing" oligonucleotides. In contrast to other methods that allow arbitrary code to be stored, the resulting DNA is suitable for downstream…

Emerging Technologies · Computer Science 2017-11-15 Gary M. Skinner , Koen Visscher , Masud Mansuripur

The shell structure of magic nuclei far from stability is discussed in terms of the self-consistent spherical Hartree-Fock-Bogoliubov theory. In particular, the sensitivity of the shell-gap sizes and the two-neutron separation energies to…

Nuclear Theory · Physics 2015-06-26 J. Dobaczewski , W. Nazarewicz , T. R. Werner

The hydrogen peroxide is present in the living cell at small concentrations that increase under the action of the heavy ion beams in the process of anticancer therapy. The interactions of hydrogen peroxide with DNA, proteins and other…

Biomolecules · Quantitative Biology 2020-04-27 S. M. Perepelytsya , J. Uličný , S. N. Volkov