List of works - Wensheng Cai

A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls

scientific article published on 09 February 2022

Accuracy of Alternate Nonpolarizable Force Fields for the Determination of Protein–Ligand Binding Affinities Dominated by Cation−π Interactions

scientific article published on 14 June 2021

Accurate Estimation of the Standard Binding Free Energy of Netropsin with DNA.

scientific article published on 25 January 2018

Addressing Polarization Phenomena in Molecular Machines Containing Transition Metal Ions with an Additive Force Field

scientific article published on 07 February 2019

BFEE: A User-Friendly Graphical Interface Facilitating Absolute Binding Free-Energy Calculations.

scientific article published on 6 February 2018

Changes in Microenvironment Modulate the B- to A-DNA Transition

scientific article published on 28 February 2019

Click RNA for Rapid Capture and Identification of Intracellular MicroRNA Targets

scientific article published on 25 November 2019

Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions

scientific article published on 01 September 2018

Development of functional biointerfaces by surface modification of polydimethylsiloxane with bioactive chlorogenic acid.

scientific article published on 15 November 2013

ELF: An Extended-Lagrangian Free Energy Calculation Module for Multiple Molecular Dynamics Engines

scientific article published on 18 June 2018

Induced Night Vision by Singlet-Oxygen-Mediated Activation of Rhodopsin

scientific article published on 06 November 2019

Insights into directional movement in molecular machines from free-energy calculations

scientific article published on 30 March 2020

Lysine Mutation of the Claw-Arm-Like Loop Accelerates Catalysis by Cellobiohydrolases

scientific article published on 03 September 2019

Mechanism and biomass association of glucuronoyl esterase: an α/β hydrolase with potential in biomass conversion

scientific article published on 18 March 2022

New Coarse Variables for the Accurate Determination of Standard Binding Free Energies

scientific article

Overcoming Free-Energy Barriers with a Seamless Combination of a Biasing Force and a Collective Variable-Independent Boost Potential

scientific article published on 09 June 2021

Repurposing Existing Molecular Machines through Accurate Regulation of Cooperative Motions

scientific article published on 31 December 2020

Reversible Self-Assembly of Nanoprobes in Live Cells for Dynamic Intracellular pH Imaging

scientific article published on 11 February 2019

Taming Rugged Free Energy Landscapes Using an Average Force

scientific article published on 04 November 2019

The lubricating role of water in the shuttling of rotaxanes

scientific article published on 16 May 2017

Understanding the function of water during the gelation of globular proteins by temperature-dependent near infrared spectroscopy

scientific article published on 01 August 2018

Understanding the role of water in the aggregation of poly(N,N-dimethylaminoethyl methacrylate) in aqueous solution using temperature-dependent near-infrared spectroscopy

scientific article published on 01 March 2019

List of works by Wensheng Cai