Algorithm development in computational chemistry [PDF]
, 2011 This thesis presents algorithm development in computational chemistry, and applies new computer science concepts to voltammetric simulation. To begin, this thesis discusses why algorithm development is necessary, and inherent problems found in commercial
Cutress, Ian J.
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Computational High-Pressure Chemistry: Ab Initio Simulations of Atoms, Molecules and Extended Materials in the Gigapascal Regime [PDF]
, 2023 The field of liquid-phase and solid-state high-pressure chemistry has exploded since the advent of the diamond anvil cell, an experimental technique that allows the application of pressures up to several hundred gigapascal.
Felix, Zeller +3 more
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Foregrounding the code: Computational chemistry instructional activities using a highly readable fluid simulation code [PDF]
, 2022 Most computational chemistry instructional activities are based around students running chemical simulations via a graphical user interface (GUI). GUI-based activities offer many advantages, as they enable students to run chemical simulations with a few ...
David, Santiago +4 more
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1JCH couplings in Group14/IVA tetramethyls from the gas-phase NMR and DFT structural study: a search for the best computational protocol [PDF]
, 2014 Accepted ManuscriptFour tetramethyl compounds EMe4 (E = C, Si, Ge, and Pb) were studied by high-resolution NMR spectroscopy in gaseous and liquid states at 300 K.
Nazarski, Ryszard Bolesław +1 more
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Modelling stem cell differentiation related processes—A practical overview for biologists
FEBS Letters, EarlyView.Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar +4 more
wiley +1 more source
Computational organic chemistry
, 2013 This review summarizes advances made in the field of computational organic chemistry in 2012, focussing on the following topics: (1) organic structure and bonding, (2) organocatalytic mechanisms, (3) computational structural elucidation, (4) dynamic ...
Jackson, K +5 more
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Design and analysis strategies for robust microbiome ageing research
FEBS Letters, EarlyView.The gut microbiome changes with age and associates with age‐related morbidity and mortality, establishing it as a potential biomarker and intervention target for ageing. Realising this potential requires methodological rigour, yet distinguishing biological signals from methodological artefacts remains challenging across cohorts. This review provides an
Mark Olenik +5 more
wiley +1 more source
Proceedings of the 9th Electronic Computational Chemistry Conference
, 2004 It is our privilege to introduce this special issue of the International Journal of Molecular Sciences, which presents the Proceedings of the 9th Electronic Computational Chemistry Conference (ECCC9).[...
Robert Topper, Olga Dmitrenko
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Reconstructing enzyme evolution by protein engineering
FEBS Letters, EarlyView.Natural enzyme evolution can be retraced by protein engineering methods such as directed evolution, rational design, and ancestral sequence reconstruction. These approaches reveal how enzymes emerged from ligand‐binding scaffolds, developed varying substrate preferences, formed oligomeric complexes, adapted to environmental changes, and evolved novel ...
Lukas Drexler +2 more
wiley +1 more source
Engineering peptides into antibodies—opportunities and strategies for therapeutic innovation
FEBS Letters, EarlyView.Peptides and antibodies occupy complementary therapeutic niches. Peptides recognize difficult targets in a compact format, while antibodies add specificity, long half‐life, and effector functions. This review examines strategies that merge both modalities—peptide grafting into loops, terminal and Fc fusions, and bioconjugation—highlighting how ...
Jinling Wang +2 more
wiley +1 more source