[HTML][HTML] Locked nucleic acid: modality, diversity, and drug discovery

PH Hagedorn, R Persson, ED Funder, N Albæk… - Drug Discovery …, 2018 - Elsevier
Highlights•Locked nucleic acid-modified antisense oligonucleotides (LNAs) bind to and
modulate RNA.•The high binding affinity of LNAs significantly improves potency.•Structural …

Alchemical Transformations and Beyond: Recent Advances and Real-World Applications of Free Energy Calculations in Drug Discovery

R Qian, J Xue, Y Xu, J Huang - Journal of Chemical Information …, 2024 - ACS Publications
Computational methods constitute efficient strategies for screening and optimizing potential
drug molecules. A critical factor in this process is the binding affinity between candidate …

Molecular dynamics study of the hybridization between RNA and modified oligonucleotides

Z Jing, R Qi, M Thibonnier, P Ren - Journal of chemical theory and …, 2019 - ACS Publications
MicroRNAs (miRNAs) are attractive drug candidates for many diseases as they can
modulate the expression of gene networks. Recently, we discovered that DNAs targeting …

Repulsive soft-core potentials for efficient alchemical free energy calculations

Y Li, K Nam - Journal of chemical theory and computation, 2020 - ACS Publications
In alchemical free energy (FE) simulations, annihilation and creation of atoms are generally
achieved with the soft-core potential that shifts the interparticle separations. While this soft …

Advances in the synthesis and antisense technology applications of bridged nucleic acid monomers

P Mangla, B Olety, VK Sharma - Current Organic Chemistry, 2021 - benthamdirect.com
Bridged Nucleic Acids (BNA) or Locked Nucleic Acids (LNA) belong to a class of nucleic
acid modification that is obtained by connecting the 2'-O and 4'-C of ribose sugar using a …

Structural articulation of biochemical reactions using restrained geometries and topology switching

SR Manjari, NK Banavali - Journal of Chemical Information and …, 2018 - ACS Publications
A strategy named “restrained geometries and topology switching”(RGATS) is presented to
obtain detailed trajectories for complex biochemical reactions using molecular mechanics …

Modeling pK Shift in DNA Triplexes Containing Locked Nucleic Acids

YD Hartono, Y Xu, A Karshikoff… - Journal of Chemical …, 2018 - ACS Publications
The protonation states for nucleic acid bases are difficult to assess experimentally. In the
context of DNA triplex, the protonation state of cytidine in the third strand is particularly …

[HTML][HTML] HBV S 编码链的反基因锁核酸对转基因小鼠体内病毒复制与表达的影响

肖树荣, 许桂丹, 韦武均, 彭彬, 邓益斌 - 世界华人消化杂志, 2017 - wjgnet.com
HBV S编码链的反基因锁核酸对转基因小鼠体内病毒复制与表达的影响 主页 简体中文 English
简体中文 登录 BPG Management System F6Publishing-Submit a Manuscript F6Publishing-世界 …

Computational modeling of protein-ion binding and nucleic acids

Z Jing - 2021 - repositories.lib.utexas.edu
Metal ions and nucleic acids are essential for a variety of biological functions. Metal ions
play roles in enzyme catalysis, signal transduction and muscle contraction, and the …

Modeling and Simulation of Oligonucleotide Hybrids: Outlining a Strategy

L Nilsson, A Villa - Oligonucleotide-Based Therapies: Methods and …, 2019 - Springer
Molecular dynamics simulations with a state-of-the-art force field provide an atomistic
detailed description of the structural and thermodynamic features of biomolecules. Effects of …