Their study suggests that the taste of a compound called guaiacol is stronger when the spirit is diluted prior to bottling.
This taste may be more pronounced when additional water is added in the glass.
The findings of BjÃ¶rn Karlsson and Ran Friedman are based on computer simulations and are published in the latest edition of Scientific Reports.
Before it is bottled, whisky is diluted to around 40% alcohol by volume, with the addition of water.
Whisky drinkers often add a few drops of water to the spirit in order to further enhance the taste.
The scientists findings' focus on guaiacol - a compound more commonly found in Scottish whiskies than those from Ireland or the US.
They discovered that where concentrations of ethanol were less than 45%, guaiacol was found near the surface of the liquid, where it contributes to its taste and smell.
Where alcohol concentrations are above 59%, the molecule is driven into the solution, away from the surface.
The report states: "This indicates that the taste of guaiacol in the whisky would be enhanced upon dilution prior to bottling.
"Our findings ...could contribute to optimising the production of spirits for desired tastes."
But Vic Cameron, a independent whisky consultant who teaches at the Edinburgh Whisky Academy, asked why the research needed to be done.
"Some whiskies taste better with a little bit of water - some don't," he said.
"It's such a subjective thing - it's personal taste, down to the individual."
He added: "They've over-scienced it, if that's a word. To me, it's almost irrelevant."
Scientists claim to have discovered why diluting whisky with water can enhance its taste.